Crystallography Open Database

Information card for entry 4128986

Preview

Coordinates	4128986.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	copper iodide triselenide
Formula	Cu2 I2 Se6
Calculated formula	Cu2.00067 I2 Se6
Title of publication	Pressure-Induced Superconductivity and Flattened Se<sub>6</sub> Rings in the Wide Band Gap Semiconductor Cu<sub>2</sub>I<sub>2</sub>Se<sub>6</sub>.
Authors of publication	Cai, Weizhao; Lin, Wenwen; Li, Long-Hua; Malliakas, Christos D.; Zhang, Rong; Groesbeck, Matthew; Bao, Jin-Ke; Zhang, Dongzhou; Sterer, Eran; Kanatzidis, Mercouri G.; Deemyad, Shanti
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	38
Pages of publication	15174 - 15182
a	12.7831 ± 0.0007 Å
b	12.7831 ± 0.0007 Å
c	10.596 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1499.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	35800000 kPa
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	0.0651
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.275
Diffraction radiation wavelength	0.4325 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222005 (current)	2019-11-03	cif/ Adding structures of 4128974, 4128975, 4128976, 4128977, 4128978, 4128979, 4128980, 4128981, 4128982, 4128983, 4128984, 4128985, 4128986 via cif-deposit CGI script.	4128986.cif