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

Autor:	Nakhal, Suliman, Lerch, Martin, Koopman, Jeroen, Islam, Mazharul M., Bredow, Thomas
Předmět:	CRYSTAL structure TITANIUM compounds CRYSTALLIZATION POLYMORPHISM (Crystallography) LITHIUM
Zdroj:	Zeitschrift für Anorganische und Allgemeine Chemie; Dec2013, Vol. 639 Issue 15, p2822-2825, 4p
Abstrakt:	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. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
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