Crystallography Open Database

Information card for entry 4327329

Preview

Coordinates	4327329.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi Cu P2 Se6
Calculated formula	Bi Cu P2 Se6
Title of publication	On the Lamellar Compounds CuBiP2Se6, AgBiP2Se6 and AgBiP2S6. Antiferroelectric Phase Transitions Due to Cooperative Cu+ and Bi3+ Ion Motion
Authors of publication	Matthew A. Gave; Daniel Bilc; S. D. Mahanti; Jean D. Breshears; Mercouri G. Kanatzidis
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5293 - 5303
a	6.5591 ± 0.001 Å
b	6.5591 ± 0.001 Å
c	79.385 ± 0.018 Å
α	90°
β	90°
γ	120°
Cell volume	2957.7 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.0786
Weighted residual factors for significantly intense reflections	0.2064
Weighted residual factors for all reflections included in the refinement	0.2117
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
179376 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/73.	4327329.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327329.cif
61093	2012-06-21	cif/ Adding structures of 4327329 via cif-deposit CGI script.	4327329.cif