Crystallography Open Database

Information card for entry 1543136

Preview

Coordinates	1543136.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Methylammonium potassium bismuth chloride double perovskite
Formula	C2 Bi Cl6 K N2
Calculated formula	C2 Bi Cl6 K N2
SMILES	[Bi](Cl)(Cl)(Cl)([Cl-])([Cl-])[Cl-].[K+].[NH3+]C.[NH3+]C
Title of publication	The synthesis, structure and electronic properties of a lead-free hybrid inorganic‒organic double perovskite (MA)2KBiCl6(MA = methylammonium)
Authors of publication	Wei, Fengxia; Deng, Zeyu; Sun, Shijing; Xie, Fei; Kieslich, Gregor; Evans, Donald M.; Carpenter, Michael A.; Bristowe, Paul D.; Cheetham, Anthony K.
Journal of publication	Mater. Horiz.
Year of publication	2016
Journal volume	3
Journal issue	4
Pages of publication	328
a	7.8372 ± 0.0002 Å
b	7.8372 ± 0.0002 Å
c	20.9938 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	1116.72 ± 0.05 Å³
Cell temperature	297.8 ± 0.2 K
Ambient diffraction temperature	297.8 ± 0.2 K
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	1.144
Diffraction radiation probe	x-ray
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
185680 (current)	2016-08-07	cif/ Updating files of 1543136 Original log message: Adding full bibliography for 1543136.cif.	1543136.cif
182173	2016-04-16	cif/ Adding structures of 1543136 via cif-deposit CGI script.	1543136.cif