Inorganic Solid Phases

Cu0.237TaS2 (Cu0.58Ta2.36S4, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): Cu0.58Ta2.36S4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR27
  • Space Group: 166
  • Phase Prototype: Cu0.46Nb2.4S4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Germany, Hamburg, Deutsches Elektronen-Synchrotron DESY, HASYLAB, DORIS III reactor, F1 (determination of structural parameters), X-rays, synchrotron; λ = 0.05600 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 1628 reflections; I > 3σ(I), R = 0.0517; wR = 0.0649
  • Sample Detail(s): sample prepared from Cu, Ta, S, twinned crystal (determination of cell parameters), twinned crystal, 0.05×0.1×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu0.474Ta2S4
  • Alphabetic Formula: Cu0.474S4Ta2
  • Published Formula: Cu0.237TaS2
  • Refined Formula: Cu0.48S4Ta2
  • Wyckoff Sequence: 166,c4a
  • Z Formula Units: 3
  • Density: ρ = 7.16 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1719527

  • 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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