Crystallography Open Database

Information card for entry 4314709

Preview

Coordinates	4314709.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	In4 K4 P6 S7.87 Se12.13
Calculated formula	In4 K4 P6 S7.87 Se12.13
Title of publication	Structural Diversity by Mixing Chalcogen Atoms in the Chalcophosphate System K/In/P/Q (Q = S, Se)
Authors of publication	Alexander Rothenberger; Hsien-Hau Wang; DuckYoung Chung; Mercouri G. Kanatzidis
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1144 - 1151
a	7.7709 ± 0.0006 Å
b	13.0007 ± 0.0011 Å
c	18.9382 ± 0.0014 Å
α	105.382 ± 0.006°
β	92.632 ± 0.006°
γ	91.91 ± 0.007°
Cell volume	1840.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1081
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1321
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179227 (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 4/31/47.	4314709.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314709.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314709.cif
7852	2011-02-02	../uploads/cif-deposit/cod/cif Adding structures of 4314709 via cif-deposit CGI script.	4314709.cif