Crystal Structure of 3R-LiTiS2 and its Stability Compared to Other Polymorphs

The crystal structure of 3R‐LiTiS2 was studied with combined experimental and theoretical approaches. The 3R polymorph of lithium titanium disulfide crystallizes rhombohedrally in the well‐known NaCrS2 type with lattice parameters a = 352.98(1) pm, c = 1807.51(3) pm. The relative stability of 3R‐LiT...

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Bibliographic Details
Published in:Zeitschrift für anorganische und allgemeine Chemie (1950) 2013-12, Vol.639 (15), p.2822-2825
Main Authors: Nakhal, Suliman, Lerch, Martin, Koopman, Jeroen, Islam, Mazharul M., Bredow, Thomas
Format: Article
Language:English
Subjects:
Crystal structure
Lithium
Quantum-chemical calculations
Stability of polymorphs
Sulfides
Titanium
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Summary:The crystal structure of 3R‐LiTiS2 was studied with combined experimental and theoretical approaches. The 3R polymorph of lithium titanium disulfide crystallizes rhombohedrally in the well‐known NaCrS2 type with lattice parameters a = 352.98(1) pm, c = 1807.51(3) pm. The relative stability of 3R‐LiTiS2 with respect to other known and hypothetical polymorphs was evaluated theoretically at DFT level employing the hybrid method B3LYP. 3R‐LiTiS2 is less stable than the most common 1T phase (by 4 kJ·mol–1), and is more stable (by 5 kJ·mol–1) than the known phase c‐LiTiS2 thus confirming the importance of this phase for further investigations.
ISSN:0044-2313
1521-3749
DOI:10.1002/zaac.201300330