Information card for entry 7023416

Structure parameters

• Formula: Ba6 Se13 Sn6
• Calculated formula: Ba6 Se13 Sn6
• Title of publication: Ba6Sn6Se13: a new mixed valence selenostannate with NLO property.
• Authors of publication: Feng, Kai; Jiang, Xingxing; Kang, Lei; Yin, Wenlong; Hao, Wenyu; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng; Chen, Chuangtian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13635 - 13641
• a: 9.2998 ± 0.0019 Å
• b: 12.384 ± 0.003 Å
• c: 26.896 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3097.6 ± 1.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No