Crystallography Open Database

Information card for entry 4334118

Preview

Coordinates	4334118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi2 Cl8 Hg3 Te2
Calculated formula	Bi2 Cl8 Hg3 Te2
Title of publication	Mercury Bismuth Chalcohalides, Hg3Q2Bi2Cl8 (Q = S, Se, Te): Syntheses, Crystal Structures, Band Structures, and Optical Properties
Authors of publication	Arief C. Wibowo; Christos D. Malliakas; Duck Young Chung; Jino Im; Arthur J. Freeman; Mercouri G. Kanatzidis
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	2973 - 2979
a	17.483 ± 0.004 Å
b	7.6838 ± 0.0015 Å
c	13.415 ± 0.003 Å
α	90°
β	104.72 ± 0.03°
γ	90°
Cell volume	1743 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	0.946
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
179444 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/41.	4334118.cif
99932	2014-02-04	cif/ Adding structures of 4334118 via cif-deposit CGI script.	4334118.cif