Inorganic Solid Phases

Li0.7NbS2 (Li0.67NbS2, T = 150 K) Crystal Structure

General Information

  • Phase Label(s): Li0.67NbS2
  • Structure Class(es):
  • Classification by Properties: intercalation compound, superconductor
  • Mineral Name(s):
  • Pearson Symbol: hP8
  • Space Group: 194
  • Phase Prototype: Li0.67NbS2
  • Measurement Detail(s): automatic diffractometer; 778 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 150 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement on F2; 9 variables; 83 reflections; I > 2σ(I), R = 0.016; wR = 0.047
  • Sample Detail(s): sample prepared from LiNbO3, Y2S3, single crystal (determination of cell parameters), single crystal, 0.04×0.10×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Li0.7NbS2
  • Alphabetic Formula: Li0.7NbS2
  • Published Formula: Li0.7NbS2
  • Refined Formula: Li0.70NbS2
  • Wyckoff Sequence: 194,fba
  • Z Formula Units: 2
  • Density: ρ = 4.27 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1415544

  • 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