Crystallography Open Database

Information card for entry 4128979

Preview

Coordinates	4128979.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	copper iodide triselenide
Formula	Cu2 I2 Se6
Calculated formula	Cu1.99933 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	12.9856 ± 0.0003 Å
b	12.9856 ± 0.0003 Å
c	12.4479 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	1817.82 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	14400000 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	0.033
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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.	4128979.cif