Inorganic Solid Phases

Cu1.02Zn0.11In0.87S2 (Cu0.9Zn0.2In0.9S2 rt) Crystal Structure

General Information

  • Phase Label(s): Cu0.9Zn0.2In0.9S2 rt
  • Structure Class(es): normal adamantane structure
  • Classification by Properties: nonmetal, semiconductor
  • Mineral Name(s):
  • Pearson Symbol: tI16
  • Space Group: 122
  • Phase Prototype: CuFeS2
  • Measurement Detail(s): automatic diffractometer; Bruker AXS P4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.070932 nm (determination of structural parameters), T = 293 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 15 variables; 1191 reflections; I > 2σ(I), R = 0.028; wR = 0.065
  • Sample Detail(s): electron microprobe analysis; composition determined as Cu1.018(8)In0.906(8)Zn0.112(4)S1.96(1), twinned crystal, 0.11×0.18×1.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu1.02Zn0.11In0.87S2
  • Alphabetic Formula: Cu1.02In0.87S2Zn0.11
  • Published Formula: Cu1.02Zn0.11In0.87S2
  • Refined Formula: Cu1.02In0.87S2Zn0.11
  • Wyckoff Sequence: 122,dba
  • Z Formula Units: 4
  • Density: ρ = 4.61 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

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_1904291

  • 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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