Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546777
Preview
| Coordinates | 1546777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | danburite |
|---|---|
| Chemical name | danburite |
| Formula | B2 Ca O8 Si2 |
| Calculated formula | B2 Ca O8 Si2 |
| Title of publication | A closer look into close packing: pentacoordinated silicon in a high-pressure polymorph of danburite |
| Authors of publication | Pakhomova, Anna; Bykova, Elena; Bykov, Maxim; Glazyrin, Konstantin; Gasharova, Biliana; Liermann, Hanns-Peter; Mezouar, Mohamed; Gorelova, Liudmila; Krivovichev, Sergey; Dubrovinsky, Leonid |
| Journal of publication | IUCrJ |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 5 |
| a | 5.479 ± 0.005 Å |
| b | 5.532 ± 0.002 Å |
| c | 6.681 ± 0.006 Å |
| α | 91.74 ± 0.05° |
| β | 104.57 ± 0.08° |
| γ | 95.59 ± 0.05° |
| Cell volume | 194.7 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Cell measurement pressure | 25400000 kPa |
| Ambient diffracton pressure | 25400000 kPa |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1154 |
| Residual factor for significantly intense reflections | 0.0887 |
| Weighted residual factors for significantly intense reflections | 0.2368 |
| Weighted residual factors for all reflections included in the refinement | 0.2714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| Diffraction radiation wavelength | 0.29024 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199718 (current) | 2017-08-11 | cif/ Adding structures of 1546775, 1546776, 1546777, 1546778 via cif-deposit CGI script. |
1546777.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.