Diffraction Structure — Synthesis, structure, and lithium storage performance of non-conductive metal–organic frameworks for high-performance lithium-ion batteries

4 measurement groups · 26 results

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

Ni-mba-K product · Powder

Datablock fdsz1982_3_0m_sq; Ga Kalpha radiation, 193(2) K; P 63/m; SHELXL-2018/3 refinement as 2-component twin.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
checkCIF alert summary	0 A, 0 B, 11 C, 31 G alerts	—	—	Text Qualitative	2 · checkCIF/PLATON report
unit-cell a	13.2484(3) A	—	—	Text Exact Reported	CIF crystallographic fields
unit-cell c	18.3457(5) A	—	—	Text Exact Reported	CIF crystallographic fields
CIF sum formula	C42 H27 Cl2 K Ni8 O15 S6	—	—	Text Qualitative	CIF crystallographic fields
R factor for observed reflections	0.0657	—	—	Text Exact Reported	CIF crystallographic fields
space group	P 63/m	—	—	Text Qualitative	CIF crystallographic fields
unit-cell volume	2788.63(15) A3	—	—	Text Exact Reported	CIF crystallographic fields

Ni-mba-K product · Powder

Same SXRD/PXRD methods as Ni-mba-Na; phase comparison in Fig. S2(a)

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
framework densityMarked as a best value within this paper	1.838 g cm-3	—	—	Text Exact Reported	3 · 3.1. Structural characterization
phase after cycling	phase not changed significantly after cycling	—	—	Text Qualitative	5 · 3.2. Lithium-ion battery performance · Fig. S8
K1-O4B structural distance	2.388	—	—	SI Table Exact Reported	S5 · Supporting Information · Table S1
Ni3A-O7A-Ni3B angle	89.78	—	—	SI Table Exact Reported	S5 · Supporting Information · Table S1
O3B-O4D structural distance	3.745	—	—	SI Table Exact Reported	S5 · Supporting Information · Table S1
PXRD/SXRD phase purity	PXRD peaks observed in SXRD fitting diagrams, indicating high purity	—	—	Text Qualitative	3 · 3.1. Structural characterization · Fig. S2(a)

Ni-mba-Na black fibrous product · Powder

Datablock znz1252_nio_0m_sq; Mo Kalpha radiation, 100(2) K; P 63/m; SHELXL-2018/3 refinement.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
checkCIF alert summary	0 A, 1 B, 3 C, 13 G alerts	—	—	Text Qualitative	2 · checkCIF/PLATON report
unit-cell a	13.2027(7) A	—	—	Text Exact Reported	CIF crystallographic fields
unit-cell c	18.3116(12) A	—	—	Text Exact Reported	CIF crystallographic fields
CIF sum formula	C42 H27 Cl2 Na Ni8 O15 S6	—	—	Text Qualitative	CIF crystallographic fields
R factor for observed reflections	0.0683	—	—	Text Exact Reported	CIF crystallographic fields
space group	P 63/m	—	—	Text Qualitative	CIF crystallographic fields
unit-cell volume	2764.3(3) A3	—	—	Text Exact Reported	CIF crystallographic fields

Ni-mba-Na black fibrous product · Powder

SXRD on Bruker Smart-1000 CCD; PXRD on Bruker D8 ADVANCE with Cu Kalpha, 40 kV, 40 mA, step size 0.01 deg, scan speed 0.1 s step-1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
framework density	1.835 g cm-3	—	—	Text Exact Reported	3 · 3.1. Structural characterization
phase after cycling	phase not changed significantly after cycling	—	—	Text Qualitative	5 · 3.2. Lithium-ion battery performance · Fig. S8
Na1-O4B structural distance	2.382	—	—	SI Table Exact Reported	S5 · Supporting Information · Table S1
Ni3A-O7A-Ni3B angle	89.73	—	—	SI Table Exact Reported	S5 · Supporting Information · Table S1
O3B-O4D structural distance	3.730	—	—	SI Table Exact Reported	S5 · Supporting Information · Table S1
PXRD/SXRD phase purity	PXRD peaks observed in SXRD fitting diagrams, indicating high purity	—	—	Text Qualitative	3 · 3.1. Structural characterization · Fig. S2(a)