Crystallography Open Database

Information card for entry 4342639

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Coordinates	4342639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba8 Hg4 S5 Se7
Calculated formula	Ba8 Hg4 S4.968 Se7.032
Title of publication	Synthesis and Characterization of Mid-Infrared Transparency Compounds: Acentric BaHgS2 and Centric Ba8Hg4S5Se7.
Authors of publication	Wu, Kui; Su, Xin; Pan, Shilie; Yang, Zhihua
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	6
Pages of publication	2772 - 2779
a	9.051 ± 0.009 Å
b	4.419 ± 0.004 Å
c	17.55 ± 0.017 Å
α	90°
β	90°
γ	90°
Cell volume	701.9 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0461
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
179529 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/26.	4342639.cif
134790	2015-04-04	cif/ Updating files of 4342638, 4342639 Original log message: Adding full bibliography for 4342638--4342639.cif.	4342639.cif
133144	2015-03-06	cif/ Adding structures of 4342639 via cif-deposit CGI script.	4342639.cif