Computational Modelling — Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks

Measurement evidence

Computational Modelling

Pressure-induced metallicity and piezoreductive transition of metal-centres in conductive 2-dimensional metal-organic frameworks · Le K.N., Hendon C.H. · Physical Chemistry Chemical Physics · 2019 · 25773-25778

6 measurement groups · 382 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Bader charge analysis and spin-polarised DFT magnetic moment analysis

Density functional theory

Ni3(HIB)2 monolayer computational model · Model

Optimised Ni3(HIB)2 monolayer at lattice constant scaling of 100% and 110%; core charge density correction.

Atmosphere: vacuum model (~20 A)
Geometry: monolayer periodic model
Context: pristine model system
Measurement source: 4 · Computational Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Magnetic moment for 10%-expanded Ni3(HIB)2	approximately 0.66 unpaired electrons per Ni	—	—	Text Approximate	3 · Results and discussion
Energy input for Ni3(HIB)2 piezoreductive transition	94 kcal mol^-1	—	—	Text Rounded Reported	4 · Results and discussion
Formal nickel oxidation state after piezoreduction in expanded Ni3(HIB)2	Ni1.33+	—	—	Text Approximate	3 · Results and discussion
Piezoreduction amount at Ni centres in expanded Ni3(HIB)2	Ni2+ had been reduced by 0.66e per Ni	—	—	Text Approximate	3 · Results and discussion

DFT electronic band structure and density of states, VASP 5.4.4, GGA-PBEsol; HSE06 comparison in SI

Density functional theory

Ni3(HIB)2 monolayer computational model · Model

Hydrostatic pressure by 0.5% lattice-constant scaling; single-point k-grid 4 x 4 x 1 for metallic Ni3(HIB)2; Fermi-aligned band structures at representative pressures.

Atmosphere: vacuum model (~20 A)
Geometry: monolayer periodic model
Context: pristine model system
Measurement source: 4 · Computational Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Pressure where Ni-N antibonding bands drop below Fermi level in Ni3(HIB)2	-11 kB (LC = 1.10)	—	—	Caption Rounded Reported	3 · Results and discussion · Fig. 3 caption
Ni3(HIB)2 metallic band dispersion increase at high pressure	+0.03 eV	—	—	Text Rounded Reported	2 · Results and discussion · Fig. 3a
HSE06/PBEsol qualitative agreement for Ni3(HIB)2	no band gap for Ni3(HIB)2	—	—	Qualitative Qualitative	4 · PBEsol functional compare to GGA functional · Figure S4
Lattice constant scaling for Ni3(HIB)2 piezoreduction panel	LC = 1.10	—	—	Caption Rounded Reported	3 · Results and discussion · Fig. 3 caption
Ni3(HIB)2 metallicity across modelled pressures	persistently metallic upon both framework expansion and contraction	—	—	Text Qualitative	3 · Results and discussion

DFT pressure-dependent optimised bond lengths from SI Table 1

Density functional theory

Ni3(HIB)2 monolayer computational model · Model

Ni3(HIB)2 monolayer bond lengths tabulated across hydrostatic pressures from 42.83 to -10.59 kB, including expanded-state branch after piezoreduction.

Atmosphere: vacuum model (~20 A)
Geometry: monolayer periodic model
Context: pristine model system
Measurement source: 1 · Bond lengths for the monolayers · Table 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-N bond-length threshold for Ni3(HIB)2 piezoreduction	begins to exceed ~2 A	—	—	Text Approximate	4 · Results and discussion
Ni3(HIB)2 C-C bond length at 10.83 kB	1.3957 A at 10.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 10.83 kB	1.32756 A at 10.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 10.83 kB	1.0198 A at 10.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 10.83 kB	1.77476 A at 10.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 12.72 kB	1.39191 A at 12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 12.72 kB	1.32531 A at 12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 12.72 kB	1.01954 A at 12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 12.72 kB	1.76989 A at 12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 14.68 kB	1.38799 A at 14.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 14.68 kB	1.3232 A at 14.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 14.68 kB	1.01936 A at 14.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 14.68 kB	1.76529 A at 14.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 16.75 kB	1.38412 A at 16.75 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 16.75 kB	1.321 A at 16.75 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 16.75 kB	1.01907 A at 16.75 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 16.75 kB	1.76102 A at 16.75 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 18.89 kB	1.38028 A at 18.89 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 18.89 kB	1.31884 A at 18.89 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 18.89 kB	1.01877 A at 18.89 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 18.89 kB	1.75689 A at 18.89 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 1.07 kB	1.42024 A at 1.07 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 1.07 kB	1.34037 A at 1.07 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 1.07 kB	1.02106 A at 1.07 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 1.07 kB	1.8088 A at 1.07 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 21.08 kB	1.37664 A at 21.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 21.08 kB	1.31668 A at 21.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 21.08 kB	1.01842 A at 21.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 21.08 kB	1.75291 A at 21.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 23.4 kB	1.37288 A at 23.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 23.4 kB	1.31452 A at 23.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 23.4 kB	1.01806 A at 23.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 23.4 kB	1.74918 A at 23.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 25.85 kB	1.36918 A at 25.85 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 25.85 kB	1.31242 A at 25.85 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 25.85 kB	1.01765 A at 25.85 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 25.85 kB	1.74572 A at 25.85 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 28.4 kB	1.36545 A at 28.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 28.4 kB	1.31028 A at 28.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 28.4 kB	1.01733 A at 28.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 28.4 kB	1.74247 A at 28.4 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 2.53 kB	1.41625 A at 2.53 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 2.53 kB	1.33831 A at 2.53 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 2.53 kB	1.02082 A at 2.53 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 2.53 kB	1.80257 A at 2.53 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 31.04 kB	1.36205 A at 31.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 31.04 kB	1.30815 A at 31.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 31.04 kB	1.01683 A at 31.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 31.04 kB	1.73938 A at 31.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 33.78 kB	1.35846 A at 33.78 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 33.78 kB	1.30614 A at 33.78 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 33.78 kB	1.01644 A at 33.78 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 33.78 kB	1.73639 A at 33.78 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 36.68 kB	1.35509 A at 36.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 36.68 kB	1.30396 A at 36.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 36.68 kB	1.01593 A at 36.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 36.68 kB	1.73366 A at 36.68 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 39.67 kB	1.35169 A at 39.67 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 39.67 kB	1.30184 A at 39.67 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 39.67 kB	1.01541 A at 39.67 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 39.67 kB	1.73125 A at 39.67 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 42.83 kB	1.34831 A at 42.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 42.83 kB	1.29975 A at 42.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 42.83 kB	1.01484 A at 42.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 42.83 kB	1.72895 A at 42.83 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 4.04 kB	1.41193 A at 4.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 4.04 kB	1.33609 A at 4.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 4.04 kB	1.02068 A at 4.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 4.04 kB	1.79654 A at 4.04 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 5.62 kB	1.40785 A at 5.62 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 5.62 kB	1.33403 A at 5.62 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 5.62 kB	1.02051 A at 5.62 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 5.62 kB	1.79072 A at 5.62 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 7.28 kB	1.40387 A at 7.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 7.28 kB	1.33179 A at 7.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 7.28 kB	1.0203 A at 7.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 7.28 kB	1.78519 A at 7.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at 9.01 kB	1.39966 A at 9.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at 9.01 kB	1.32969 A at 9.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at 9.01 kB	1.02009 A at 9.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at 9.01 kB	1.77993 A at 9.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -0.3 kB	1.42492 A at -0.3 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -0.3 kB	1.34243 A at -0.3 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -0.3 kB	1.02123 A at -0.3 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -0.3 kB	1.8152 A at -0.3 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -10.29 kB	1.4814 A at -10.29 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -10.29 kB	1.33796 A at -10.29 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -10.29 kB	1.02709 A at -10.29 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -10.29 kB	2.06732 A at -10.29 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -10.59 kB	1.48395 A at -10.59 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -10.59 kB	1.33831 A at -10.59 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -10.59 kB	1.02705 A at -10.59 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -10.59 kB	2.08068 A at -10.59 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -10.71 kB	1.46571 A at -10.71 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -10.71 kB	1.36126 A at -10.71 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -10.71 kB	1.02247 A at -10.71 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -10.71 kB	1.896 A at -10.71 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -11.45 kB	1.46986 A at -11.45 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -11.45 kB	1.36282 A at -11.45 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -11.45 kB	1.02261 A at -11.45 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -11.45 kB	1.90573 A at -11.45 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -12.11 kB	1.47389 A at -12.11 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -12.11 kB	1.3643 A at -12.11 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -12.11 kB	1.02275 A at -12.11 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -12.11 kB	1.91591 A at -12.11 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -12.72 kB	1.47774 A at -12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -12.72 kB	1.36561 A at -12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -12.72 kB	1.02282 A at -12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -12.72 kB	1.92647 A at -12.72 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -13.01 kB	1.48736 A at -13.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -13.01 kB	1.3576 A at -13.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -13.01 kB	1.0252 A at -13.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -13.01 kB	1.99858 A at -13.01 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -13.28 kB	1.48174 A at -13.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -13.28 kB	1.36701 A at -13.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -13.28 kB	1.02294 A at -13.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -13.28 kB	1.93706 A at -13.28 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -13.8 kB	1.48531 A at -13.8 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -13.8 kB	1.36823 A at -13.8 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -13.8 kB	1.02302 A at -13.8 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -13.8 kB	1.94816 A at -13.8 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -14.26 kB	1.48869 A at -14.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -14.26 kB	1.36925 A at -14.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -14.26 kB	1.02311 A at -14.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -14.26 kB	1.95973 A at -14.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -1.63 kB	1.42907 A at -1.63 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -1.63 kB	1.34447 A at -1.63 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -1.63 kB	1.02138 A at -1.63 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -1.63 kB	1.82215 A at -1.63 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -2.88 kB	1.43289 A at -2.88 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -2.88 kB	1.34666 A at -2.88 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -2.88 kB	1.02148 A at -2.88 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -2.88 kB	1.82923 A at -2.88 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -4.08 kB	1.43729 A at -4.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -4.08 kB	1.34854 A at -4.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -4.08 kB	1.02163 A at -4.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -4.08 kB	1.8365 A at -4.08 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -5.19 kB	1.44107 A at -5.19 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -5.19 kB	1.35057 A at -5.19 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -5.19 kB	1.02177 A at -5.19 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -5.19 kB	1.84411 A at -5.19 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -6.26 kB	1.44525 A at -6.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -6.26 kB	1.3524 A at -6.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -6.26 kB	1.02195 A at -6.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -6.26 kB	1.85194 A at -6.26 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -7.27 kB	1.44971 A at -7.27 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -7.27 kB	1.35426 A at -7.27 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -7.27 kB	1.02202 A at -7.27 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -7.27 kB	1.86002 A at -7.27 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -8.22 kB	1.45358 A at -8.22 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -8.22 kB	1.35605 A at -8.22 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -8.22 kB	1.02223 A at -8.22 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -8.22 kB	1.86864 A at -8.22 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -9.12 kB	1.45778 A at -9.12 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -9.12 kB	1.35785 A at -9.12 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -9.12 kB	1.02227 A at -9.12 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -9.12 kB	1.87756 A at -9.12 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -9.94 kB	1.46164 A at -9.94 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -9.94 kB	1.35966 A at -9.94 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -9.94 kB	1.02239 A at -9.94 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -9.94 kB	1.88667 A at -9.94 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 C-C bond length at -9.98 kB	1.47876 A at -9.98 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-C bond length at -9.98 kB	1.33753 A at -9.98 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 N-H bond length at -9.98 kB	1.02706 A at -9.98 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1
Ni3(HIB)2 Ni-N bond length at -9.98 kB	2.054 A at -9.98 kB	—	—	SI Table Exact Reported	1 · Bond lengths for the monolayers · Table 1

DFT electronic band structure and density of states, VASP 5.4.4, GGA-PBEsol; HSE06 comparison in SI

Density functional theory

Ni3(HITP)2 monolayer computational model · Model

Hydrostatic pressure by 0.5% lattice-constant scaling; single-point k-grid 6 x 6 x 1 for Ni3(HITP)2; Fermi-aligned band structures at representative pressures.

Atmosphere: vacuum model (~20 A)
Geometry: monolayer periodic model
Context: pristine model system
Measurement source: 4 · Computational Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni3(HITP)2 monolayer band gap at 0 kBMarked as a best value within this paper	0.17 eV	—	—	Figure Axis Rounded Reported	2 · Results and discussion · Fig. 2c
Ni3(HITP)2 monolayer band gap at 12 kB	0.21 eV	—	—	Figure Axis Rounded Reported	2 · Results and discussion · Fig. 2b
Ni3(HITP)2 monolayer band gap at 31 kB	0.22 eV	—	—	Figure Axis Rounded Reported	2 · Results and discussion · Fig. 2a
Ni3(HITP)2 monolayer band gap at -8 kB	0.08 eV	—	—	Figure Axis Rounded Reported	2 · Results and discussion · Fig. 2d
Ni3(HITP)2 band curvature increase under lattice contraction	+0.05 eV	—	—	Text Rounded Reported	2 · Results and discussion · Fig. 2a
HSE06/PBEsol qualitative agreement for Ni3(HITP)2	both functionals show a band gap corresponding to a semi-conductive material	—	—	Qualitative Qualitative	4 · PBEsol functional compare to GGA functional · Figure S4
Approximate pressure for Ni3(HITP)2 semiconductor-to-metal transition	approximately -10 kB	—	—	Text Approximate	2 · Results and discussion
Ni3(HITP)2 monolayer band gap at -10 kB	metallic; non-zero DOS at Fermi level	—	—	Figure Axis Qualitative	2 · Results and discussion · Fig. 2e

DFT pressure-dependent optimised bond lengths from SI Table 2

Density functional theory

Ni3(HITP)2 monolayer computational model · Model

Ni3(HITP)2 monolayer bond lengths tabulated across hydrostatic pressures from 30.73 to -10.38 kB.

Atmosphere: vacuum model (~20 A)
Geometry: monolayer periodic model
Context: pristine model system
Measurement source: 2 · Bond lengths for the monolayers · Table 2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni3(HITP)2 C-C bond length at 0.78 kB	1.39428 A at 0.78 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 0.78 kB	1.09312 A at 0.78 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 0.78 kB	1.34124 A at 0.78 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 0.78 kB	1.02192 A at 0.78 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 0.78 kB	1.80438 A at 0.78 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 10.52 kB	1.36603 A at 10.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 10.52 kB	1.08931 A at 10.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 10.52 kB	1.32163 A at 10.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 10.52 kB	1.02026 A at 10.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 10.52 kB	1.75301 A at 10.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 11.98 kB	1.36263 A at 11.98 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 11.98 kB	1.08879 A at 11.98 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 11.98 kB	1.31935 A at 11.98 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 11.98 kB	1.02 A at 11.98 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 11.98 kB	1.74797 A at 11.98 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 13.53 kB	1.35929 A at 13.53 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 13.53 kB	1.08821 A at 13.53 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 13.53 kB	1.31702 A at 13.53 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 13.53 kB	1.01969 A at 13.53 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 13.53 kB	1.74303 A at 13.53 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 15.13 kB	1.356 A at 15.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 15.13 kB	1.08759 A at 15.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 15.13 kB	1.31464 A at 15.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 15.13 kB	1.0194 A at 15.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 15.13 kB	1.73873 A at 15.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 16.8 kB	1.35253 A at 16.8 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 16.8 kB	1.08694 A at 16.8 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 16.8 kB	1.31224 A at 16.8 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 16.8 kB	1.01906 A at 16.8 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 16.8 kB	1.73446 A at 16.8 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 18.55 kB	1.34916 A at 18.55 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 18.55 kB	1.08641 A at 18.55 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 18.55 kB	1.30992 A at 18.55 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 18.55 kB	1.01877 A at 18.55 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 18.55 kB	1.7307 A at 18.55 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 1.81 kB	1.3908 A at 1.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 1.81 kB	1.09274 A at 1.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 1.81 kB	1.33886 A at 1.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 1.81 kB	1.02172 A at 1.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 1.81 kB	1.79683 A at 1.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 20.39 kB	1.34596 A at 20.39 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 20.39 kB	1.08575 A at 20.39 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 20.39 kB	1.30757 A at 20.39 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 20.39 kB	1.01841 A at 20.39 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 20.39 kB	1.72712 A at 20.39 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 22.29 kB	1.34275 A at 22.29 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 22.29 kB	1.08507 A at 22.29 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 22.29 kB	1.30527 A at 22.29 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 22.29 kB	1.01806 A at 22.29 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 22.29 kB	1.72387 A at 22.29 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 24.27 kB	1.33955 A at 24.27 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 24.27 kB	1.08433 A at 24.27 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 24.27 kB	1.30304 A at 24.27 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 24.27 kB	1.01768 A at 24.27 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 24.27 kB	1.721 A at 24.27 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 26.33 kB	1.33641 A at 26.33 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 26.33 kB	1.08359 A at 26.33 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 26.33 kB	1.30086 A at 26.33 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 26.33 kB	1.01733 A at 26.33 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 26.33 kB	1.71838 A at 26.33 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 28.47 kB	1.33332 A at 28.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 28.47 kB	1.08285 A at 28.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 28.47 kB	1.29885 A at 28.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 28.47 kB	1.017 A at 28.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 28.47 kB	1.71614 A at 28.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 2.89 kB	1.38729 A at 2.89 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 2.89 kB	1.0923 A at 2.89 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 2.89 kB	1.33633 A at 2.89 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 2.89 kB	1.02152 A at 2.89 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 2.89 kB	1.78965 A at 2.89 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 30.73 kB	1.33 A at 30.73 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 30.73 kB	1.08209 A at 30.73 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 30.73 kB	1.2967 A at 30.73 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 30.73 kB	1.0166 A at 30.73 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 30.73 kB	1.71414 A at 30.73 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 4.02 kB	1.38365 A at 4.02 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 4.02 kB	1.09187 A at 4.02 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 4.02 kB	1.33389 A at 4.02 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 4.02 kB	1.02135 A at 4.02 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 4.02 kB	1.78288 A at 4.02 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 5.21 kB	1.37994 A at 5.21 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 5.21 kB	1.09147 A at 5.21 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 5.21 kB	1.33144 A at 5.21 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 5.21 kB	1.02116 A at 5.21 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 5.21 kB	1.77613 A at 5.21 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 6.45 kB	1.37638 A at 6.45 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 6.45 kB	1.09092 A at 6.45 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 6.45 kB	1.32898 A at 6.45 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 6.45 kB	1.02095 A at 6.45 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 6.45 kB	1.76998 A at 6.45 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 7.74 kB	1.37302 A at 7.74 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 7.74 kB	1.09041 A at 7.74 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 7.74 kB	1.32657 A at 7.74 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 7.74 kB	1.02071 A at 7.74 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 7.74 kB	1.76396 A at 7.74 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at 9.11 kB	1.36936 A at 9.11 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at 9.11 kB	1.08985 A at 9.11 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at 9.11 kB	1.32423 A at 9.11 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at 9.11 kB	1.02048 A at 9.11 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at 9.11 kB	1.75823 A at 9.11 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -0.2 kB	1.39778 A at -0.2 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -0.2 kB	1.09355 A at -0.2 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -0.2 kB	1.34363 A at -0.2 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -0.2 kB	1.02213 A at -0.2 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -0.2 kB	1.81235 A at -0.2 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -10.05 kB	1.45354 A at -10.05 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -10.05 kB	1.09721 A at -10.05 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -10.05 kB	1.37411 A at -10.05 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -10.05 kB	1.0241 A at -10.05 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -10.05 kB	2.02341 A at -10.05 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -10.24 kB	1.45584 A at -10.24 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -10.24 kB	1.09731 A at -10.24 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -10.24 kB	1.37472 A at -10.24 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -10.24 kB	1.02415 A at -10.24 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -10.24 kB	2.04361 A at -10.24 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -10.38 kB	1.45769 A at -10.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -10.38 kB	1.09743 A at -10.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -10.38 kB	1.37501 A at -10.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -10.38 kB	1.02427 A at -10.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -10.38 kB	2.06541 A at -10.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -1.13 kB	1.40136 A at -1.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -1.13 kB	1.09391 A at -1.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -1.13 kB	1.34604 A at -1.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -1.13 kB	1.02227 A at -1.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -1.13 kB	1.82064 A at -1.13 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -2.01 kB	1.40462 A at -2.01 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -2.01 kB	1.09424 A at -2.01 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -2.01 kB	1.34828 A at -2.01 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -2.01 kB	1.02235 A at -2.01 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -2.01 kB	1.82908 A at -2.01 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -2.84 kB	1.40829 A at -2.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -2.84 kB	1.09455 A at -2.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -2.84 kB	1.35068 A at -2.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -2.84 kB	1.02253 A at -2.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -2.84 kB	1.83836 A at -2.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -3.64 kB	1.41189 A at -3.64 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -3.64 kB	1.09489 A at -3.64 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -3.64 kB	1.35303 A at -3.64 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -3.64 kB	1.02264 A at -3.64 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -3.64 kB	1.84773 A at -3.64 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -4.38 kB	1.41569 A at -4.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -4.38 kB	1.09516 A at -4.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -4.38 kB	1.35512 A at -4.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -4.38 kB	1.02278 A at -4.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -4.38 kB	1.85722 A at -4.38 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -5.1 kB	1.41907 A at -5.1 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -5.1 kB	1.0954 A at -5.1 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -5.1 kB	1.35739 A at -5.1 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -5.1 kB	1.0229 A at -5.1 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -5.1 kB	1.86764 A at -5.1 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -5.76 kB	1.42244 A at -5.76 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -5.76 kB	1.09574 A at -5.76 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -5.76 kB	1.35948 A at -5.76 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -5.76 kB	1.02309 A at -5.76 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -5.76 kB	1.87887 A at -5.76 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -6.37 kB	1.42604 A at -6.37 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -6.37 kB	1.09591 A at -6.37 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -6.37 kB	1.36141 A at -6.37 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -6.37 kB	1.02316 A at -6.37 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -6.37 kB	1.88986 A at -6.37 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -6.93 kB	1.42959 A at -6.93 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -6.93 kB	1.09613 A at -6.93 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -6.93 kB	1.36335 A at -6.93 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -6.93 kB	1.02332 A at -6.93 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -6.93 kB	1.90123 A at -6.93 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -7.47 kB	1.43318 A at -7.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -7.47 kB	1.09638 A at -7.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -7.47 kB	1.3652 A at -7.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -7.47 kB	1.02339 A at -7.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -7.47 kB	1.91383 A at -7.47 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -7.97 kB	1.4362 A at -7.97 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -7.97 kB	1.09653 A at -7.97 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -7.97 kB	1.36685 A at -7.97 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -7.97 kB	1.0235 A at -7.97 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -7.97 kB	1.92652 A at -7.97 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -8.42 kB	1.43947 A at -8.42 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -8.42 kB	1.09668 A at -8.42 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -8.42 kB	1.36839 A at -8.42 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -8.42 kB	1.02362 A at -8.42 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -8.42 kB	1.94051 A at -8.42 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -8.84 kB	1.44247 A at -8.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -8.84 kB	1.09675 A at -8.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -8.84 kB	1.36995 A at -8.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -8.84 kB	1.02367 A at -8.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -8.84 kB	1.95584 A at -8.84 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -9.19 kB	1.44541 A at -9.19 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -9.19 kB	1.09691 A at -9.19 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -9.19 kB	1.37126 A at -9.19 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -9.19 kB	1.02378 A at -9.19 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -9.19 kB	1.9719 A at -9.19 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -9.52 kB	1.44819 A at -9.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -9.52 kB	1.09704 A at -9.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -9.52 kB	1.37247 A at -9.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -9.52 kB	1.02389 A at -9.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -9.52 kB	1.98803 A at -9.52 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-C bond length at -9.81 kB	1.45086 A at -9.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 C-H bond length at -9.81 kB	1.09715 A at -9.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-C bond length at -9.81 kB	1.3733 A at -9.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 N-H bond length at -9.81 kB	1.02398 A at -9.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2
Ni3(HITP)2 Ni-N bond length at -9.81 kB	2.0055 A at -9.81 kB	—	—	SI Table Exact Reported	2 · Bond lengths for the monolayers · Table 2

Structural optimisation protocol shared by both monolayer models

Ni3(HITP)2 monolayer computational model · Model

VASP 5.4.4; unrestricted GGA-PBEsol; ~20 A vacuum; force criterion <0.005 eV A^-1; plane-wave cutoff 500 eV; SCF convergence criterion 10^-6 eV; automatic 4 x 4 x 1 optimisation k-grid.

Atmosphere: vacuum model (~20 A)
Geometry: monolayer periodic model
Context: pristine model systems
Measurement source: 4 · Computational Methods

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source