Crystallography Open Database

Information card for entry 1561722

Preview

Coordinates	1561722.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ba3ThSe7
Formula	Ba3 Se7 Th
Calculated formula	Ba3 Se7 Th
SMILES	[Th]12([Se][Se]1)([Se][Se]2)([Se-])([Se-])[Se][Th]12([Se][Se]1)([Se][Se]2)([Se-])([Se-])[Se].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2]
Title of publication	Synthesis, crystal structure, optical, and electronic study of the new ternary thorium selenide Ba3ThSe3(Se2)2
Authors of publication	Prakash, Jai; Mesbah, Adel; Beard, Jessica; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	231
Pages of publication	163 - 168
a	12.42134 ± 0.00017 Å
b	5.7911 ± 0.0001 Å
c	9.50388 ± 0.00014 Å
α	90°
β	90°
γ	90°
Cell volume	683.645 ± 0.018 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	44
Hermann-Mauguin space group symbol	I m m 2
Hall space group symbol	I 2 -2
Residual factor for all reflections	0.0083
Residual factor for significantly intense reflections	0.008
Weighted residual factors for significantly intense reflections	0.0171
Weighted residual factors for all reflections included in the refinement	0.0172
Goodness-of-fit parameter for all reflections included in the refinement	0.688
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
264126 (current)	2021-04-14	cif/ Adding structures of 1561722 via cif-deposit CGI script.	1561722.cif