Crystallography Open Database

Information card for entry 4001016

Preview

Coordinates	4001016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	O12 Se2 Tl V3
Calculated formula	O12 Se2 Tl V3
Title of publication	New Polar Oxides: Synthesis, Characterization, Calculations, and Structure−Property Relationships in RbSe2V3O12and TlSe2V3O12
Authors of publication	Chang, Hong Young; Kim, Sang-Hwan; Ok, Kang Min; Halasyamani, P. Shiv
Journal of publication	Chemistry of Materials
Year of publication	2009
Journal volume	21
Journal issue	8
Pages of publication	1654
a	7.1248 ± 0.0003 Å
b	7.1248 ± 0.0003 Å
c	11.4287 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	502.43 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001016.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001016.cif
38892	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4001015, 4001016 via cif-deposit CGI script.	4001016.cif