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Crystal Structure of 3R‐LiTiS 2 and its Stability Compared to Other Polymorphs
Author(s) -
Nakhal Suliman,
Lerch Martin,
Koopman Jeroen,
Islam Mazharul M.,
Bredow Thomas
Publication year - 2013
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201300330
Subject(s) - crystal structure , crystallography , polymorphism (computer science) , phase (matter) , materials science , crystal (programming language) , lattice (music) , lithium (medication) , chemistry , physics , organic chemistry , medicine , biochemistry , computer science , genotype , acoustics , programming language , gene , endocrinology
Abstract The crystal structure of 3R‐LiTiS 2 was studied with combined experimental and theoretical approaches. The 3R polymorph of lithium titanium disulfide crystallizes rhombohedrally in the well‐known NaCrS 2 type with lattice parameters a = 352.98(1) pm, c = 1807.51(3) pm. The relative stability of 3R‐LiTiS 2 with respect to other known and hypothetical polymorphs was evaluated theoretically at DFT level employing the hybrid method B3LYP. 3R‐LiTiS 2 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‐LiTiS 2 thus confirming the importance of this phase for further investigations.