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

Authors

  • Suliman Nakhal,

    1. Institut für Chemie, Sekr. C2, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin, Germany
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  • Martin Lerch,

    1. Institut für Chemie, Sekr. C2, Technische Universität Berlin, Straße des 17. Juni 135, 10623 Berlin, Germany
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  • Jeroen Koopman,

    1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany
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  • Mazharul M. Islam,

    Corresponding author
    1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany
    • Mulliken Center for Theoretical Chemistry, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany, Fax: +49-228-739064

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  • Thomas Bredow

    1. Mulliken Center for Theoretical Chemistry, Institut für Physikalische and Theoretische Chemie, Universität Bonn, Beringstr. 4, 53115 Bonn, Germany
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  • Dedicated to Professor Wolfgang Bensch on the Occasion of His 60th Birthday

Abstract

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.

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