Crystal structure of 3R-LiTiS2 and its stability compared to other polymorphs

Suliman Nakhal, Martin Lerch, Jeroen Koopman, Mazharul M. Islam, Thomas Bredow

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13 Citations (SciVal)


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.

Original languageEnglish
Pages (from-to)2822-2825
Number of pages4
JournalZeitschrift fur Anorganische und Allgemeine Chemie
Issue number15
Early online date15 Oct 2013
Publication statusPublished - 1 Dec 2013


  • Crystal structure
  • Lithium
  • Quantum-chemical calculations
  • Stability of polymorphs
  • Sulfides
  • Titanium

ASJC Scopus subject areas

  • Inorganic Chemistry


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