Inorganic Solid Phases

3R-LiTiS2 (LiTiS2 rhom) Crystal Structure

General Information

  • Phase Label(s): LiTiS2 rhom
  • Structure Class(es): rocksalt family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR12
  • Space Group: 166
  • Phase Prototype: NaFeO2
  • Measurement Detail(s): automatic diffractometer; PANalytical X'Pert PRO MPD (determination of structural parameters), X-rays, Cu Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, wRP = 0.037; RB = 0.040
  • Sample Detail(s): sample prepared from Ti, S, Li2S, amounts of Li1+xTi2−xO4 (2 wt.%), TiO2 (9 wt.%), powder (determination of structural parameters)

Substance Summary

  • Standard Formula: LiTiS2
  • Alphabetic Formula: LiS2Ti
  • Published Formula: 3R-LiTiS2
  • Refined Formula: LiS2Ti
  • Wyckoff Sequence: 166,cba
  • Z Formula Units: 3
  • Density: ρ = 3.04 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1024620

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

    Citation copied