Crystallography Open Database

Information card for entry 7701679

Preview

Coordinates	7701679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Cu5.79 Se0.61 Te6.39
Calculated formula	Ba Cu5.792 Se0.61 Te6.39
Title of publication	Effect of mixed occupancies on the thermoelectric properties of BaCu<sub>6-x</sub>Se<sub>1-y</sub>Te<sub>6+y</sub> polychalcogenides.
Authors of publication	Jafarzadeh, Parisa; Rodrigues, Maegan R.; Shi, Yixuan; Assoud, Abdeljalil; Zou, Tianze; Kycia, Jan B.; Kleinke, Holger
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	25
Pages of publication	9357 - 9364
a	6.9858 ± 0.0005 Å
b	6.9858 ± 0.0005 Å
c	6.9858 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	340.92 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	200
Hermann-Mauguin space group symbol	P m -3
Hall space group symbol	-P 2 2 3
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0356
Weighted residual factors for all reflections included in the refinement	0.0376
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
223333 (current)	2019-11-05	cif/ Adding structures of 7701679, 7701680, 7701681 via cif-deposit CGI script.	7701679.cif