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Information card for entry 1548823
Preview
| Coordinates | 1548823.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | AMCSD |
| Chemical name | Nickel carbonate |
|---|---|
| Mineral name | Gaspeite |
| Formula | C Ni O3 |
| Calculated formula | C Ni O3 |
| 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 | 42 |
| Pages of publication | 4 - 5 |
| a | 4.6117 ± 0.0005 Å |
| b | 4.6117 ± 0.0005 Å |
| c | 14.735 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 271.4 ± 0.06 Å3 |
| Number of distinct elements | 3 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.057 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282068 (current) | 2023-03-26 | cod/ (saulius@tasmanijos-velnias) Adding the '_cod_related_entry_...' loop to those COD AMCSD entries that lacked it, and adding the related AMCSD database ID to this loop. |
1548823.cif |
| 282053 | 2023-03-24 | cod/ (saulius@tasmanijos-velnias) Updating the existing COD records from the recent AMCSD downloads: - Adding AMCSD IDs to those COD records that exacly matched the AMCSD structures (comparing unit cells, space groups, coordinates and measurement conditions) but did not yet have the AMCSD ID; - Adding new mineral names, compound sources, measurement conditions (when those were missing) and other informations from the AMCSD CIFs. |
1548823.cif |
| 205803 | 2018-01-28 | cif/ Adding structures of 1548823 via cif-deposit CGI script. |
1548823.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.