Crystallography Open Database

Information card for entry 1556751

Preview

Coordinates	1556751.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	4.1327 ± 0.0007 Å
b	4.1327 ± 0.0007 Å
c	20.281 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	299.98 ± 0.1 Å³
Cell temperature	372 ± 0.1 K
Ambient diffraction temperature	372 ± 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	0.1009
Residual factor for significantly intense reflections	0.0995
Weighted residual factors for significantly intense reflections	0.2864
Weighted residual factors for all reflections included in the refinement	0.2875
Goodness-of-fit parameter for all reflections included in the refinement	1.429
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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