Inorganic Solid Phases

Li+0.11[ND4]+0.11[ND3]0.54TiS0.22−2 (Li0.23TiS2[ND3]0.63, T = 300 K) Crystal Structure

General Information

  • Phase Label(s): Li0.23TiS2[ND3]0.63
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR18
  • Space Group: 166
  • Phase Prototype: K0.1[H3O]0.2Ni(O0.86[OH]0.14)2
  • Measurement Detail(s): Debye-Scherrer film (determination of cell parameters), automatic diffractometer; U.S.A. Illinois, Argonne National Laboratory, Intense Pulsed Neutron Source, GPPD (determination of structural parameters), X-rays, Cu Kα1 (determination of cell parameters), neutrons, time-of-flight (determination of structural parameters), T = 300 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement; 206 reflections, wRP = 0.0246; RB = 0.0180
  • Sample Detail(s): sample prepared from TiS2, ND3, Li, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Li0.11[ND4]0.11TiS2[ND3]0.54
  • Alphabetic Formula: Li0.11[ND3]0.54[ND4]0.11S2Ti
  • Published Formula: Li+0.11[ND4]+0.11[ND3]0.54TiS0.22−2
  • Refined Formula: D1.76Li0.11N0.66S2Ti
  • Wyckoff Sequence: 166,c2ba
  • Z Formula Units: 3
  • Density: ρ = 2.34 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1110067

  • 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

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