Crystallography Open Database

Information card for entry 1561739

Preview

Coordinates	1561739.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ba8PdU2Se16
Formula	Ba8 Pd Se16 U2
Calculated formula	Ba8 Pd Se16 U2
SMILES	[U]1([Se][Pd]2([Se][U]([Se]2)([Se])([Se])([Se])[Se])[Se]1)([Se])([Se])([Se])[Se].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Ba+2].[Se-][Se-].[Ba+2].[Ba+2].[Se-][Se-].[Ba+2]
Title of publication	Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2
Authors of publication	Prakash, Jai; Mesbah, Adel; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	230
Pages of publication	70 - 74
a	9.49 ± 0.0019 Å
b	12.24 ± 0.002 Å
c	13.78 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1600.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.0311
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0669
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.33
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
264137 (current)	2021-04-14	cif/ Adding structures of 1561739 via cif-deposit CGI script.	1561739.cif