Inorganic Solid Phases

Cu2(Zn,Fe)SnS4 (Cu2Zn0.73Fe0.29SnS4) Crystal Structure

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General Information

  • Phase Label(s): Cu2Zn0.73Fe0.29SnS4
  • Structure Class(es): normal adamantane structure
  • Classification by Properties: –
  • Mineral Name(s): kesterite
  • Pearson Symbol: tI16
  • Space Group: 82
  • Phase Prototype: Cu2ZnSnS4
  • Measurement Detail(s): automatic diffractometer; 40 (determination of cell parameters), automatic diffractometer; Picker (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1119 reflections; I > 1σ(I), R = 0.044; wR = 0.025
  • Sample Detail(s): kesterite sample from Bolivia, Oruro, chemical analysis; Cu1.98(Zn0.73Fe0.29Cd0.01)Sn0.99S4.00, single crystal (determination of cell parameters), single crystal, 0.06×0.10×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu2Zn0.73Fe0.29SnS4
  • Alphabetic Formula: Cu2Fe0.29S4SnZn0.73
  • Published Formula: Cu2(Zn,Fe)SnS4
  • Refined Formula: Cu2Fe0.28S4SnZn0.72
  • Wyckoff Sequence: 82,gdcba
  • Z Formula Units: 2
  • Density: ρ = 4.54 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
B [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_1611090

  • 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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