Crystallography Open Database

Information card for entry 1548473

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Coordinates	1548473.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba3 Br Fe S4
Calculated formula	Ba3 Br Fe S4
SMILES	[Ba+2].[Br-].[S-][Fe]([S-])([S-])[S-].[Ba+2].[Ba+2]
Title of publication	Antiperovskite Chalco-Halides Ba3(FeS4)Cl, Ba3(FeS4)Br, and Ba3(FeSe4)Br with Spin Super-Super Exchange
Authors of publication	Xian Zhang; Kai Liu; Jian-Qiao He; Hui Wu; Qing-Zhen Huang; Jian-Hua Lin; Zhong-Yi Lu; Fu-Qiang Huang
Journal of publication	Scientific Reports
Year of publication	2015
Journal volume	5
Pages of publication	15910
a	12.4081 ± 0.0005 Å
b	9.6132 ± 0.0004 Å
c	8.4859 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1012.21 ± 0.08 Å³
Ambient diffraction temperature	295 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
Goodness-of-fit parameter for all reflections included in the refinement	1.387
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.5398 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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