Crystallography Open Database

Information card for entry 4127109

Preview

Coordinates	4127109.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Copper Iodide Selenium
Formula	Cu2 I2 Se6
Calculated formula	Cu2 I2 Se6
Title of publication	Cu2I2Se6: A Metal-Inorganic-Framework Wide-bandgap Semiconductor for Photon Detection at Room Temperature.
Authors of publication	Lin, Wenwen; Stoumpos, Constantinos C.; Kontsevoi, Oleg Y.; Liu, Zhifu; He, Yihui; Das, Sanjib; Xu, Yadong; McCall, Kyle M.; Wessels, Bruce W.; Kanatzidis, Mercouri G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
a	14.0392 ± 0.0009 Å
b	14.0392 ± 0.0009 Å
c	14.1531 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	2415.8 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	3
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	0.0263
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.0496
Goodness-of-fit parameter for significantly intense reflections	1.8
Goodness-of-fit parameter for all reflections included in the refinement	1.78
Diffraction radiation probe	x-ray
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
205916 (current)	2018-01-31	cif/ Adding structures of 4127109 via cif-deposit CGI script.	4127109.cif