Information card for entry 1519662

Structure parameters

• 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 ų
• 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