Crystallography Open Database

Information card for entry 4325081

Preview

Coordinates	4325081.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba2 Cu5.64 Se1.1 Te3.9
Calculated formula	Ba2 Cu5.638 Se1.096 Te3.904
Title of publication	New Barium Copper Chalcogenides Synthesized Using Two Different Chalcogen Atoms: Ba2Cu6-xSTe4 and Ba2Cu6-xSeyTe5-y
Authors of publication	Oottil Mayasree; Cheriyedath Raj Sankar; Abdeljalil Assoud; Holger Kleinke
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4580 - 4585
a	9.7048 ± 0.0006 Å
b	14.1853 ± 0.0009 Å
c	4.384 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	603.53 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0201
Weighted residual factors for significantly intense reflections	0.0429
Weighted residual factors for all reflections included in the refinement	0.044
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4325081.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325081.cif
43533	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325081 via cif-deposit CGI script.	4325081.cif