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Information card for entry 1548821
Preview
| Coordinates | 1548821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Niobium(IV) oxide - HT |
|---|---|
| Formula | Nb O2 |
| Calculated formula | Nb 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 | 4.8463 ± 0.0001 Å |
| b | 4.8463 ± 0.0001 Å |
| c | 3.0315 ± 0.0001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 71.2 ± 0.003 Å3 |
| Cell temperature | 1273 K |
| Number of distinct elements | 2 |
| Space group number | 136 |
| Hermann-Mauguin space group symbol | P 42/m n m |
| Hall space group symbol | -P 4n 2n |
| Residual factor for all reflections | 0.043 |
| 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. |
1548821.cif |
| 205801 | 2018-01-28 | cif/ Adding structures of 1548821 via cif-deposit CGI script. |
1548821.cif |
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