cMOF Evidence Base
Diffraction Structure — Engineering Band Gap and Photoconduction in Semiconducting Metal Organic Frameworks: Metal Node Effect

Measurement evidence

Diffraction Structure

Engineering Band Gap and Photoconduction in Semiconducting Metal Organic Frameworks: Metal Node Effect · Nyakuchena J., Ostresh S., Neu J. et al. · Journal of Physical Chemistry Letters · 2023 · 5960-5965

2 measurement groups · 16 results

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

EXAFS/XAS at metal K-edges

X-ray absorption spectroscopy

M-THQ powder series · Powder

EXAFS in R and k space; local coordination fit with 3D model for Fe, Ni, Zn and 2D model for Cu.

Context
pristine MOF powders
Measurement source
5 · Results and discussion · Figure 1 and Table S1
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-THQ Cu-C distanceCu-C: N = 4, R = 2.56 A, delta2 = 0.012 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Cu-THQ Cu-O distanceCu-O: N = 4, R = 1.93 A, delta2 = 0.005 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Fe-THQ Fe-C1 distanceFe-C1: N = 3, R = 2.75 A, delta2 = 0.0088 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Fe-THQ Fe-O1 distanceFe-O1: N = 3, R = 1.99 A, delta2 = 0.0081 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Fe-THQ Fe-O2 distanceFe-O2: N = 3, R = 2.08 A, delta2 = 0.0081 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Ni-THQ Ni-C1 distanceNi-C1: N = 3, R = 2.76 A, delta2 = 0.0050 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Ni-THQ Ni-O1 distanceNi-O1: N = 3, R = 2.02 A, delta2 = 0.0046 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Ni-THQ Ni-O2 distanceNi-O2: N = 3, R = 2.07 A, delta2 = 0;0046 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Zn-THQ Zn-C1 distanceZn-C1: N = 3, R = 2.80 A, delta2 = 0.005 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Zn-THQ Zn-O1 distanceZn-O1: N = 3, R = 2.06 A, delta2 = 0.010 A2——SI Table
Exact Reported		9 · Table S1 · Table S1
Zn-THQ Zn-O2 distanceZn-O2: N = 3, R = 2.12 A, delta2 = 0.010 A2——SI Table
Exact Reported		9 · Table S1 · Table S1

Powder X-ray diffraction with Rietveld refinement

X-ray diffraction and scattering

M-THQ powder series · Powder

PXRD patterns collected with Cu Kalpha radiation; Rietveld refinement in GSAS-II using modified cubic Fe-THQ unit cell for Fe, Ni, Zn; Cu assigned to 2D structure.

Context
pristine MOF powders
Measurement source
5 · Rietveld Refinement of PXRD Patterns · Figure S4
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
Cu-THQ structure assignment2D hexagonal/honeycomb structure——Text
Qualitative		5 · Results and discussion · Figure 1
Fe-THQ structure assignment3D cubic unit-cell model——Text
Qualitative		5 · Results and discussion · Figure 1
Fe-THQ Rietveld reduced chi22.05——Text
Exact Reported		5 · Rietveld Refinement of PXRD Patterns
Ni-THQ Rietveld reduced chi20.01——Text
Exact Reported		5 · Rietveld Refinement of PXRD Patterns
Zn-THQ Rietveld reduced chi24.83——Text
Exact Reported		5 · Rietveld Refinement of PXRD Patterns