Crystallography Open Database

Information card for entry 4000971

Preview

Coordinates	4000971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 Cu14.38 Se8.3 Te2.7
Calculated formula	Ba3 Cu14.37 Se8.299 Te2.701
Title of publication	Crystal Structure and Physical Properties of the New Selenide−Tellurides Ba3Cu17−x(Se,Te)11
Authors of publication	Kuropatwa, Bryan; Cui, Yanjie; Assoud, Abdeljalil; Kleinke, Holger
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	1
Pages of publication	88
a	12.1897 ± 0.0003 Å
b	12.1897 ± 0.0003 Å
c	28.2087 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	3629.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0513
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0939
Goodness-of-fit parameter for all reflections included in the refinement	1.299
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.	4000971.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000971.cif
38853	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4000971 via cif-deposit CGI script.	4000971.cif