Information card for entry 4002180

Structure parameters

• Formula: Ag0.31 Ba0.5 S0.79 Se0.54 Sn0.33
• Calculated formula: Ag0.3065 Ba0.5 S0.794333 Se0.539 Sn0.333333
• Title of publication: Second Harmonic Generation Response Optimized at Various Optical Wavelength Ranges through a Series of Cubic Chalcogenides Ba6Ag2.67+4δSn4.33−δS16‒xSex
• Authors of publication: Lai, Wei-Han; Haynes, Alyssa S.; Frazer, Laszlo; Chang, Yu-Ming; Liu, Te-Kun; Lin, Jyun-Fan; Liang, I-Chu; Sheu, Hwo-Shuenn; Ketterson, John B.; Kanatzidis, Mercouri G.; Hsu, Kuei-Fang
• Journal of publication: Chemistry of Materials
• Year of publication: 2015
• Journal volume: 27
• Journal issue: 4
• Pages of publication: 1316
• a: 14.9596 ± 0.0002 Å
• b: 14.9596 ± 0.0002 Å
• c: 14.9596 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3347.8 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0202
• Residual factor for significantly intense reflections: 0.0202
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No