Diffraction Structure — Regulating Crystallization and Lead Leakage of Perovskite Solar Cell Via Novel Polyoxometalate-Based 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.

POMOF reddish-brown block crystals · Single Crystal

CIF for datablock a01; Mo Kalpha radiation, 296 K; checkCIF run without structure factors so full tests could not be run.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
checkCIF alert level B count	6 ALERT level B	—	—	Text Exact Reported	p003 · checkCIF alert summary
checkCIF alert level C count	13 ALERT level C	—	—	Text Exact Reported	p003 · checkCIF alert summary
checkCIF alert level G count	39 ALERT level G	—	—	Text Exact Reported	p003 · checkCIF alert summary
checkCIF atom-site hydrogen deficit	H atom-site count 120 vs Z*formula 184; diff 64	—	—	Text Exact Reported	p002 · Alert level G · FORMU01/CELLZ01
CIF chemical formula sum	C26 H46 Mo12 N8 O64 P8 Zn3	—	—	Text Exact Reported	CIF header · _chemical_formula_sum
CIF formula weight	3089.86	—	—	Text Exact Reported	CIF header · _chemical_formula_weight
CIF R factor for observed reflections	0.0632	—	—	Text Exact Reported	CIF refinement · _refine_ls_R_factor_gt
CIF wR2 for all reflections	0.1836	—	—	Text Exact Reported	CIF refinement · _refine_ls_wR_factor_ref

POMOF reddish-brown block crystals · Single Crystal

Simulated/experimental PXRD, FTIR and survey/high-resolution XPS used to verify crystalline POMOF.

Context: pristine POMOF
Measurement source: p002 · 2.1 Structure and Properties of POMOF · Figures S3-S4

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
crystalline structure verification	PXRD/FTIR/XPS verify crystalline POMOF structure	—	—	Qualitative Qualitative	p002 · 2.1 Structure and Properties of POMOF · Figures S3-S4

POMOF reddish-brown block crystals · Single Crystal

Mo-Ka radiation, 296(2) K; refined with SHELXTL-2014

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
a lattice parameter	24.39(2)	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
b lattice parameter	13.317(10)	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
beta angle	111.707(18)	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
c lattice parameter	28.15(3)	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
crystal system	Monoclinic	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
calculated density	2.416	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
formula weight	3087.86	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
R1 final index, I > 2sigma(I)	0.0633	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
space group	C2/c	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
unit-cell volume	8494(13)	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1
wR2 final index, I > 2sigma(I)	0.1756	—	—	SI Table Exact Reported	p019 · Table S1 · Table S1

POMOF-functionalised perovskite film · Thin Film

Perovskite precursor with/without POMOF heated at 100 degC for 1 h under N2; in situ XRD annealing sequence 0-3600 s; GIWAXS after 60 min anneal.

Temperature: 373
Atmosphere: N2
Context: composite film vs pristine control
Measurement source: p004-p005 · 2.3 Regulation of Perovskite Crystallization With POMOF · Figure 3; Figures S9-S12

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
GIWAXS (100) ring position	ring located at 1 A-1 assigned to (100) lattice plane	—	—	Text Rounded Reported	p004 · 2.3 Regulation of Perovskite Crystallization With POMOF · Figure 3e,f
time to maximum volatilisation rate, control	12.4 min	—	—	Text Exact Reported	p004 · 2.3 Regulation of Perovskite Crystallization With POMOF · Figure 3c,d
time to maximum volatilisation rate, POMOF	11.5 min	—	—	Text Exact Reported	p004 · 2.3 Regulation of Perovskite Crystallization With POMOF · Figure 3c,d