Information card for entry 4135458

Structure parameters

• Mineral name: MoBi2
• Formula: Bi2 Mo
• Calculated formula: Bi2 Mo
• Title of publication: Computationally Directed Discovery of MoBi2
• Authors of publication: Altman, Alison B.; Tamerius, Alexandra D.; Koocher, Nathan Z.; Meng, Yue; Pickard, Chris J.; Walsh, James P. S.; Rondinelli, James M.; Jacobsen, Steven D.; Freedman, Danna E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 6.4155 ± 0.0013 Å
• b: 6.4155 ± 0.0013 Å
• c: 5.488 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 225.88 ± 0.14 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Cell measurement pressure: 358 kPa
• Number of distinct elements: 2
• Space group number: 140
• Hermann-Mauguin space group symbol: I 4/m c m
• Hall space group symbol: -I 4 2c
• Residual factor for all reflections: 2.68
• Goodness-of-fit parameter for all reflections: 3.92
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 0.406626 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No