Diffraction Structure — A Rationally Designed Iron–Dihydroxybenzoquinone Metal–Organic Framework as Practical Cathode Material for Rechargeable Batteries

3 measurement groups · 30 results

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

Ex-situ XRD, SEM, and dissolution observation of cycled electrodes

X-ray diffraction and scattering Scanning electron microscopy

Fe2(DHBQ)3 electrode A/default (AM/KB/PTFE = 6:3:1, low loading) · Electrode

XRD of pristine/discharged/recharged and charged-state electrodes over cycles; SEM Fig. S21; dissolution in 1 mL 1 M LiTFSI/DOL-DME for 96 h.

Atmosphere: post-mortem; short ambient exposure checked with Mylar/no-Mylar XRD
Geometry: composite electrode film
Context: cycled composite electrode
Measurement source: 431-432 · 2.4. Redox reaction mechanism · Fig. 4d,e, Fig. S19-S21

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Dissolution behaviour of discharged state	absolutely insoluble in the discharged state	—	—	Qualitative Qualitative	431 · 2.4 · Fig. S19
Dissolution behaviour of pristine/recharged states	very slightly soluble in pristine and recharged states	—	—	Qualitative Qualitative	431 · 2.4 · Fig. S19
XRD peaks disappearing after discharge	7.8, 15.1, and 16.4 degrees almost disappeared after discharging	—	—	Text Exact Reported	431-432 · 2.4 · Fig. 4d
XRD peak shift after recharge	shift of 0.3-0.5 degrees toward small angle	—	—	Text Range	432 · 2.4 · Fig. 4d

Literature crystallographic comparison and simulated XRD reference

X-ray diffraction and scattering

(NBu4)2Fe2(DHBQ)3 literature reference structure · Unknown

CCDC No. 839253 lattice structure and simulated pattern compared with experimental Fe2(DHBQ)3 powder XRD.

Temperature: 130
Context: literature reference framework with embedded NBu4+ cations
Measurement source: 6, 7, 23 · Supporting Information · Fig. S5-S6, Table S1

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Reference analogue cubic lattice parameter a	a = 22.14 angstrom	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue alpha angle	alpha = 90.00 degree	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue cubic lattice parameter b	b = 22.14 angstrom	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue beta angle	beta = 90.00 degree	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue cubic lattice parameter c	c = 22.14 angstrom	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue empirical formula	(C16H36N)2Fe2(C6H2O4)3	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue formula weight	1011 g mol-1	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue gamma angle	gamma = 90.00 degree	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue space group	Ia-3d	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue temperature	130 K	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Reference analogue unit-cell volume	Volume = 10853.75 angstrom3	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1

Powder XRD with Le Bail refinement

X-ray diffraction and scattering

air-stabilised Fe2(DHBQ)3 powder · Powder

MiniFlex 600, Cu Kalpha1 radiation; no single crystal obtained.

Context: pristine powder
Measurement source: 428 · 2.1. Synthesis and characterization · Fig. 1g

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
Le Bail Rp	Rp = 1.0%	—	—	Text Exact Reported	428 · 2.1 · Fig. 1g, Table S1
Le Bail Rwp	Rwp = 1.9%	—	—	Text Exact Reported	428 · 2.1 · Fig. 1g, Table S1
Triclinic lattice parameter a	a = 14.01 angstrom	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Triclinic lattice angle alpha	alpha = 70.87 degree	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Triclinic lattice parameter b	b = 12.74 angstrom	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Triclinic lattice angle beta	beta = 111.63 degree	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Triclinic lattice parameter c	c = 6.83 angstrom	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Empirical formula from Table S1	Fe2(C6H2O4)3.2H2O	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Formula weight from Table S1	562 g mol-1	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Triclinic lattice angle gamma	gamma = 122.14 degree	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Le Bail goodness of fit chi-squared	Goodness of fit (chi2) = 3.17	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Space group from Table S1	P-1	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Structure/refinement temperature from Table S1	298 K	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Unit-cell volume from Table S1	Volume = 1124.72 angstrom3	—	—	SI Table Exact Reported	23 · Supporting Information · Table S1
Le Bail space group assignment	triclinic crystal system (space group P-1)	—	—	Text Qualitative	428 · 2.1 · Fig. 1g