Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1548809
Preview
| Coordinates | 1548809.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Manganese hydroxide |
|---|---|
| Mineral name | Pyrochroite |
| Formula | H2 Mn O2 |
| Calculated formula | H2 Mn O2 |
| Title of publication | Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U |
| Authors of publication | Zhao, Qing; Kulik, Heather J. |
| Journal of publication | Journal of Chemical Theory and Computation |
| Year of publication | 2018 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 670 - 683 |
| a | 3.25 Å |
| b | 3.25 Å |
| c | 4.48 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 40.98 Å3 |
| Cell temperature | 300 K |
| Number of distinct elements | 3 |
| Space group number | 164 |
| Hermann-Mauguin space group symbol | P -3 m 1 |
| Hall space group symbol | -P 3 2" |
| Residual factor for all reflections | 0.042 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 297224 (current) | 2025-01-08 | Updated bibliographic information and added more details to the CITATION data loops in entries 1548809-1548825. |
1548809.cif |
| 205789 | 2018-01-28 | cif/ Adding structures of 1548809 via cif-deposit CGI script. |
1548809.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.