Diffraction Structure — Controlling the Thermoelectric Properties of Organometallic Coordination Polymers via Ligand Design

5 measurement groups · 14 results

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

purified Ni-ett powder · Powder

Powder XRD patterns for the three OMCPs; Figure S14 in the SI and main text report diffraction positions and d-spacings.

Context: purified pristine OMCP powders
Measurement source: 5 · 2.2 Compositional and Structural Characterization · Figure S14 referenced

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-btt lamellar stacking distance	intense peak at 6.0 degrees; d = 6.78 Angstrom	—	—	Text Exact Reported	5 · 2.2 · Figure S14 referenced
Ni-diett lamellar stacking distance	11.9 degrees broad peak; d = 3.42 Angstrom	—	—	Text Exact Reported	5 · 2.2 · Figure S14 referenced
Ni-ett lamellar stacking distance	11.9 degrees broad peak; d = 3.42 Angstrom	—	—	Text Exact Reported	5 · 2.2 · Figure S14 referenced

purified Ni-ett powder · Powder

Ni K-edge spectra and Fourier transform magnitudes compared across Ni-ett, Ni-diett and Ni-btt.

Context: purified pristine OMCP powders
Measurement source: 4 · 2.2 Compositional and Structural Characterization · Figure 1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Relative Ni-S environment disorder	Lowest disorder in Ni-diett, highest in Ni-ett	—	—	Text Qualitative	4 · 2.2 · Figure 1
Ni absorption edge similarity	Absorption edge similar in all three samples, implying identical Ni oxidation states	—	—	Text Qualitative	4 · 2.2 · Figure 1

purified Ni-btt powder · Powder

Transmission-mode XANES at XAFCA beamline; ATHENA/ARTEMIS processing; Table S3 fitted neighbour number, Debye-Waller term, Ni-S distance.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-btt XANES fitted neighbour number	3.28	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3
Ni-btt Ni-S distance R	2.16	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3
Ni-btt XANES sigma squared	2.5 x10-3	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3

purified Ni-diett powder · Powder

Transmission-mode XANES at XAFCA beamline; ATHENA/ARTEMIS processing; Table S3 fitted neighbour number, Debye-Waller term, Ni-S distance.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-diett XANES fitted neighbour number	3.91	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3
Ni-diett Ni-S distance R	2.18	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3
Ni-diett XANES sigma squared	2.8 x10-3	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3

purified Ni-ett powder · Powder

Transmission-mode XANES at XAFCA beamline; ATHENA/ARTEMIS processing; Table S3 fitted neighbour number, Debye-Waller term, Ni-S distance.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Ni-ett XANES fitted neighbour number	3.39	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3
Ni-ett Ni-S distance R	2.17	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3
Ni-ett XANES sigma squared	5.7 x10-3	—	—	SI Table Exact Reported	S17 · Table S3 · Table S3