Inorganic Solid Phases

CuFe2S3 (Cu0.33Fe0.67S ht) Crystal Structure

General Information

  • Phase Label(s): Cu0.33Fe0.67S ht
  • Structure Class(es): ZnS-SiC polytype, normal adamantane structure
  • Classification by Properties: semiconductor
  • Mineral Name(s):
  • Pearson Symbol: cF8
  • Space Group: 216
  • Phase Prototype: ZnS
  • Measurement Detail(s): Guinier film (determination of cell parameters), automatic diffractometer; Rigaku (determination of structural parameters), X-rays, Cr Kα; λ = 0.22896 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; anharmonic displacement parameters determined, least-squares refinement; 50 reflections, R = 0.061
  • Sample Detail(s): cubanite sample from Japan, Iwate Prefecture, Ohmine mine, powder (determination of cell parameters), twinned crystal, 0.18 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu0.33Fe0.67S
  • Alphabetic Formula: Cu0.33Fe0.67S
  • Published Formula: CuFe2S3
  • Refined Formula: Cu0.33Fe0.67S
  • Wyckoff Sequence: 216,ca
  • Z Formula Units: 4
  • Density: ρ = 4.04 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2060161

  • 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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