Crystal Structure of 3R‐LiTiS2 and its Stability Compared to Other Polymorphs1. Issue 15 (15th October 2013)

• Record Type: Journal Article
• Authors: Nakhal, Suliman; Lerch, Martin; Koopman, Jeroen; Islam, Mazharul M.; Bredow, Thomas
• Is Part Of: Zeitschrift für anorganische und allgemeine Chemie. Volume 639:Issue 15(2013)
• Page Start: 2822
• Page End: 2825
• Publication Date: 2013-10-15
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry -- Periodicals; 540
• DOI: 10.1002/zaac.201300330
• Languages: English
• ISSNs: 0044-2313

Abstract

<abstract abstract-type="main" xml:lang="en"> <title>Abstract</title> <p>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 <italic>a</italic> = 352.98(1) pm, <italic>c</italic> = 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<bold>·</bold>mol^–1), and is more stable (by 5 kJ<bold>·</bold>mol^–1) than the known phase c‐LiTiS₂ thus confirming the importance of this phase for further investigations.</p> </abstract>