Crystallography Open Database

Information card for entry 1556748

Preview

Coordinates	1556748.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	alpha-Cu2-xSe
Formula	Cu1.95 Se
Calculated formula	Cu1.946 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	4.1227 ± 0.0008 Å
b	4.1227 ± 0.0008 Å
c	20.449 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	301 ± 0.12 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0605
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1562
Weighted residual factors for all reflections included in the refinement	0.1575
Goodness-of-fit parameter for all reflections included in the refinement	1.217
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.	1556748.cif