Crystallography Open Database

Information card for entry 1556749

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Coordinates	1556749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cu1.95 Se
Calculated formula	Cu1.937 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	4.1299 ± 0.0008 Å
b	4.1299 ± 0.0008 Å
c	20.393 ± 0.006 Å
α	90°
β	90°
γ	120°
Cell volume	301.22 ± 0.12 Å³
Cell temperature	355 ± 0.1 K
Ambient diffraction temperature	355 ± 0.1 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	0.0895
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2414
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	1.252
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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