Crystallography Open Database

Information card for entry 1556755

Preview

Coordinates	1556755.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu1.89 Se
Calculated formula	Cu1.889 Se
Title of publication	Crystal structure across the β to α phase transition in thermoelectric Cu<sub>2-<i>x</i></sub> Se.
Authors of publication	Eikeland, Espen; Blichfeld, Anders B.; Borup, Kasper A.; Zhao, Kunpeng; Overgaard, Jacob; Shi, Xun; Chen, Lidong; Iversen, Bo B.
Journal of publication	IUCrJ
Year of publication	2017
Journal volume	4
Journal issue	Pt 4
Pages of publication	476 - 485
a	4.1019 ± 0.0016 Å
b	4.1019 ± 0.0016 Å
c	20.533 ± 0.009 Å
α	90°
β	90°
γ	120°
Cell volume	299.2 ± 0.2 Å³
Cell temperature	99.99 ± 0.14 K
Ambient diffraction temperature	99.99 ± 0.14 K
Number of distinct elements	2
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	0.086
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1916
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245730 (current)	2019-12-25	cif/ Adding structures of 1556747, 1556748, 1556749, 1556750, 1556751, 1556752, 1556753, 1556754, 1556755 via cif-deposit CGI script.	1556755.cif