Crystallography Open Database

Information card for entry 4310930

Preview

Coordinates	4310930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	K P Se6
Calculated formula	K P Se6
SMILES	P1(=[Se])([Se-])[Se][Se][Se][Se]1.[K+]
Title of publication	APSe6 (A = K, Rb, and Cs): Polymeric Selenophosphates with Reversible Phase-Change Properties
Authors of publication	In Chung; Junghwan Do; Christian G. Canlas; David P. Weliky; Mercouri G. Kanatzidis
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	2762 - 2764
a	11.491 ± 0.012 Å
b	6.791 ± 0.007 Å
c	11.289 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	880.9 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0771
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
179148 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/09.	4310930.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310930.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310930.cif
2422	2010-11-10	../uploads/cif-deposit/cod/cif Adding structures of 4310930 via cif-deposit CGI script.	4310930.cif