Inorganic Solid Phases

Cu2.94In19.7S32 (CuIn5S8) Crystal Structure

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General Information

  • Phase Label(s): CuIn5S8
  • Structure Class(es): spinel family
  • Classification by Properties: intermediate valence, semiconductor
  • Mineral Name(s): –
  • Pearson Symbol: cF56
  • Space Group: 216
  • Phase Prototype: Mo4Al1.1S8
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius CAD4 (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 11 variables; 89 reflections; I > 3σ(I), R = 0.078
  • Sample Detail(s): chemical analysis; Cu5.8In35.5S57.5, powder (determination of cell parameters), single crystal (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu0.74In4.96S8
  • Alphabetic Formula: Cu0.74In4.96S8
  • Published Formula: Cu2.94In19.7S32
  • Refined Formula: Cu0.86In4.86S8
  • Wyckoff Sequence: 216,e3da
  • Z Formula Units: 4
  • Density: ρ = 4.75 Mg·m−3
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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_0303665

  • 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)

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