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

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

doi:10.1002/zaac.201300330

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

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

13 Citations (SciVal)

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.

Original language	English
Pages (from-to)	2822-2825
Number of pages	4
Journal	Zeitschrift fur Anorganische und Allgemeine Chemie
Volume	639
Issue number	15
Early online date	15 Oct 2013
DOIs	https://doi.org/10.1002/zaac.201300330
Publication status	Published - 1 Dec 2013

Keywords

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

ASJC Scopus subject areas

Inorganic Chemistry

Access to Document

10.1002/zaac.201300330

Cite this

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title = "Crystal structure of 3R-LiTiS2 and its stability compared to other polymorphs",

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.",

keywords = "Crystal structure, Lithium, Quantum-chemical calculations, Stability of polymorphs, Sulfides, Titanium",

author = "Suliman Nakhal and Martin Lerch and Jeroen Koopman and Islam, {Mazharul M.} and Thomas Bredow",

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T1 - Crystal structure of 3R-LiTiS2 and its stability compared to other polymorphs

AU - Nakhal, Suliman

AU - Lerch, Martin

AU - Koopman, Jeroen

AU - Islam, Mazharul M.

AU - Bredow, Thomas

PY - 2013/12/1

Y1 - 2013/12/1

N2 - 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.

AB - 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.

KW - Crystal structure

KW - Lithium

KW - Quantum-chemical calculations

KW - Stability of polymorphs

KW - Sulfides

KW - Titanium

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