Crystallography Open Database

Information card for entry 4334117

Preview

Coordinates	4334117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi2 Cl8 Hg3 S2
Calculated formula	Bi2 Cl8 Hg3 S2
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	12.945 ± 0.005 Å
b	7.3875 ± 0.0015 Å
c	9.2658 ± 0.0019 Å
α	90°
β	116.64 ± 0.04°
γ	90°
Cell volume	792 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0717
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71069 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.	4334117.cif
99931	2014-02-04	cif/ Adding structures of 4334117 via cif-deposit CGI script.	4334117.cif