Spectroscopy — Electron delocalization and charge mobility as a function of reduction in a metal-organic framework

4 measurement groups · 8 results

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

Activated Fe2(BDP)3 bulk powder · Powder

2-300 K under 0.1 T, 1 T and 7 T; hysteresis sweep rate 0.27 mT s-1.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
*Chi_MT for Fe2(BDP)3 at 300 K and 7 T**	1.81 emu K mol-1	—	—	Text Exact Reported	main p.3, article p.627 · Synthesis and spectroscopic properties · Fig. S1

Bulk KxFe2(BDP)3 powder series · Powder

Perkin Elmer Spectrum 400 with ATR accessory in dinitrogen-purged glove bag.

Atmosphere: N2-purged glove bag
Context: K-reduced bulk powders.
Measurement source: main p.3, article p.627 · Synthesis and spectroscopic properties · Fig. 2d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Broad mid-infrared absorption band range	2,500-450 cm-1	—	range upper bound 2500 cm-1	Text Range	main p.3, article p.627 · Synthesis and spectroscopic properties · Fig. 2d

Bulk KxFe2(BDP)3 powder series · Powder

290 K spectra over +/-12 mm s-1 with Co-57/Rh source; variable-temperature spectra for x = 0 and 1.1.

Temperature: 290; 5-290
Atmosphere: absorber maintained in helium; prepared in argon glovebox
Context: Pristine and K-reduced bulk powders.
Measurement source: SI p.5-11 · Supplementary Mossbauer spectra · Figs. S3-S7; Tables S1-S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Delocalized electrons per potassium, x = 0.9 to 1.7	0.62(4) delocalized electrons per potassium	—	(4)	Caption Exact Reported	SI p.7 · Figure S5 caption · Fig. S5
Delocalized electrons per potassium, x = 0.0 to 1.7	0.77(5) delocalized electrons per potassium	—	(5)	Caption Exact Reported	SI p.7 · Figure S5 caption · Fig. S5
High-spin Fe(II) fractional area for K1.1Fe2(BDP)3 at 290 K	0.20(3)	—	(3)	SI Table Exact Reported	SI p.11 · Tabulated fit parameters · Table S1
No high-spin Fe(II) absorption for 0.2 <= x <= 0.8	No high-spin iron(II) absorption observed; added electrons thermally delocalized on the Mossbauer timescale.	—	—	Text Qualitative	main p.4, article p.628 · Synthesis and spectroscopic properties · Fig. 3a; Fig. S3

Bulk KxFe2(BDP)3 powder series · Powder

CARY 5000 spectrophotometer; Praying Mantis air-free diffuse reflectance cell; Kubelka-Munk transform.

Atmosphere: air-free cell
Context: Pristine and K-reduced bulk powders.
Measurement source: main p.3, article p.627 · Synthesis and spectroscopic properties · Fig. 2c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Band gaps for KxFe2(BDP)3 at 1.1 <= x <= 2.0	1.40-1.49 eV	—	range upper bound 1.49 eV	Text Range	main p.3, article p.627 · Synthesis and spectroscopic properties · Fig. 2c
Intervalence charge-transfer peak energy for K0.9Fe2(BDP)3Marked as a best value within this paper	0.52 eV	—	—	Text Rounded Reported	main p.3, article p.627 · Synthesis and spectroscopic properties · Fig. 2c