Spectroscopy — Aliovalent Substitution Tunes Physical Properties in a Conductive Bis(dithiolene) Two-Dimensional Metal-Organic Framework

4 measurement groups · 23 results

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

Ni3(THT)2 black powder · Powder

ICP-OES after HNO3/H2O2 digestion; XRF on 7 mm pressed pellet under He

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Residual Fe:Ni ratio across batches	<0.06	—	—	Text Rounded Reported	2 · Results and Discussion · Table S1
Fe:Ni ratio ICP-OES batch 1	0.06	—	—	SI Table Exact Reported	5 · Characterization Data · Table S1
Ni:S ratio ICP-OES batch 1	0.27	—	—	SI Table Exact Reported	5 · Characterization Data · Table S1
Fe:Ni ratio ICP-OES batch 2	0.05	—	—	SI Table Exact Reported	5 · Characterization Data · Table S1
Ni:S ratio ICP-OES batch 2	0.25	—	—	SI Table Exact Reported	5 · Characterization Data · Table S1
Fe:Ni ratio ICP-OES batch 3	0.05	—	—	SI Table Exact Reported	5 · Characterization Data · Table S1
Ni:S ratio ICP-OES batch 3	0.25	—	—	SI Table Exact Reported	5 · Characterization Data · Table S1
Ni:S ratio by ICP-OES/XRFMarked as a best value within this paper	around 0.25	—	—	Text Approximate	2 · Results and Discussion · Table S1; Figure S1
Fe:Ni ratio by XRF figure label	Fe/Ni = 0.04	—	—	Figure Axis Approximate	5 · Characterization Data · Figure S1
Ni:S ratio by XRF figure label	Ni/S = 0.23	—	—	Figure Axis Approximate	5 · Characterization Data · Figure S1

Ni3(THT)2 black powder · Powder

powder pellets sealed between glass slides in glovebox; 473 nm excitation, 2-10% maximum power, 100x long path objective, 600 mm^-1 grating

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Raman aromatic vibration shift Ni vs Fe	11 cm^-1 shift toward lower energy	—	—	Caption Rounded Reported	11 · Characterization Data · Figure S11

Ni3(THT)2 black powder · Powder

UV-vis-NIR powder in Praying Mantis air-free diffuse reflectance cell using KBr; FT-IR KBr pellets in transmission mode with MCT detector at 77 K

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Direct optical band gapMarked as a best value within this paper	0.40 eV	—	—	Text Rounded Reported	4 · Bulk Electronic Structure · Figure 4A
FT-IR rising absorption edge	~2000 cm^-1	—	—	Text Approximate	4 · Bulk Electronic Structure · Figure S12b
Broad absorption onset	550 nm to NIR; to 5000 nm by FT-IR	—	—	Text Rounded Reported	12 · Characterization Data · Figure S12

Ni3(THT)2 black powder · Powder

AXIS Nova with monochromatic Al Kalpha; binding energies referenced to C 1s at 284.8 eV

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni 2p3/2 binding energy	~854.6 eV	—	—	Text Approximate	3 · Results and Discussion · Figure 3
Ni 2p1/2 binding energy	~871.9 eV	—	—	Text Approximate	3 · Results and Discussion · Figure 3
Fe3(THT)2 partially oxidized dithiolene S 2p fraction	58.2%	—	—	Figure Axis Approximate	11 · Characterization Data · Figure S10
Fe3(THT)2 unoxidized dithiolene S 2p fraction	41.8%	—	—	Figure Axis Approximate	11 · Characterization Data · Figure S10
Ni3(THT)2 partially oxidized dithiolene S 2p fraction	41.4%	—	—	Figure Axis Approximate	11 · Characterization Data · Figure S10
Ni3(THT)2 unoxidized dithiolene S 2p fraction	41.6%	—	—	Figure Axis Approximate	11 · Characterization Data · Figure S10
Further oxidized S 2p doublet	~165.9/167.1 eV	—	—	Caption Approximate	11 · Characterization Data · Figure S10
Ni3(THT)2 further oxidized dithiolene/dithioketone S 2p fraction	17%	—	—	Figure Axis Approximate	11 · Characterization Data · Figure S10
Ni oxidation-state assignment	Ni(II)	—	—	Text Qualitative	3 · Results and Discussion · Figure 3