Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1519662
Preview
| Coordinates | 1519662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | lithium titanium disulfide (lithium deficient) |
|---|---|
| Formula | Li0.7 S2 Ti |
| Calculated formula | Li0.7 S2 Ti |
| Title of publication | Lithium Diffusion Pathways in 3R-LixTiS2: A Combined Neutron Diffraction and Computational Study |
| Authors of publication | Wiedemann, Dennis; Islam, Mazharul M.; Nakhal, Suliman; Senyshyn, Anatoliy; Bredow, Thomas; Lerch, Martin |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 21 |
| Pages of publication | 11370 |
| a | 3.49902 ± 0.00007 Å |
| b | 3.49902 ± 0.00007 Å |
| c | 18.6498 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 197.741 ± 0.008 Å3 |
| Cell temperature | 873 K |
| Ambient diffraction temperature | 873 K |
| Number of distinct elements | 3 |
| Space group number | 166 |
| Hermann-Mauguin space group symbol | R -3 m :H |
| Hall space group symbol | -R 3 2" |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for all reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0261 |
| Residual factor R(I) for significantly intense reflections | 0.0277 |
| Goodness-of-fit parameter for all reflections | 1.17 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | neutron |
| Diffraction radiation wavelength | 1.54829 Å |
| Diffraction radiation type | neutron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1519662.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519662.cif |
| 140176 | 2015-07-05 | cif/ Updating files of 1519661, 1519662, 1519663, 1519664 Original log message: Adding full bibliography for 1519661--1519664.cif. |
1519662.cif |
| 136625 | 2015-05-16 | cif/ Adding structures of 1519662 via cif-deposit CGI script. |
1519662.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.