Crystallography Open Database

Information card for entry 4514492

Preview

Coordinates	4514492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl6 Cs2 Na V
Calculated formula	Cl6 Cs2 Na V
SMILES	[V](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].[Cs+].[Na+].[Cs+]
Title of publication	Cs<sub>2</sub>NaVCl<sub>6</sub>: A Pb-Free Halide Double Perovskite with Strong Visible and Near-Infrared Light Absorption.
Authors of publication	Cao, Xiangrong; Kang, Lei; Guo, Shaoxing; Zhang, Minggang; Lin, Zheshuai; Gao, Jianhua
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	42
Pages of publication	38648 - 38653
a	10.3497 ± 0.0014 Å
b	10.3497 ± 0.0014 Å
c	10.3497 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1108.6 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0089
Residual factor for significantly intense reflections	0.0089
Weighted residual factors for significantly intense reflections	0.0259
Weighted residual factors for all reflections included in the refinement	0.0259
Goodness-of-fit parameter for all reflections included in the refinement	1.316
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
273129 (current)	2022-02-23	cif/4 Fixing Z values and formulae	4514492.cif
219680	2019-10-28	cif/ Adding structures of 4514492 via cif-deposit CGI script.	4514492.cif