Information card for entry 1548472

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: 12.3636 ± 0.0005 Å
• b: 9.5974 ± 0.0004 Å
• c: 8.4596 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1003.8 ± 0.07 ų
• Ambient diffraction temperature: 130 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: 1.591
• Method of determination: powder diffraction
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 1.5398 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No