Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4135458
Preview
| Coordinates | 4135458.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 260305 (current) | 2021-01-01 | cif/ Adding structures of 4135458 via cif-deposit CGI script. |
4135458.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.