Inorganic Solid Phases

(Fe0.05Co0.92Ni0.03)As0.97S1.03 (Fe0.20Co0.25Ni0.55AsS) Crystal Structure

General Information

  • Phase Label(s): Fe0.20Co0.25Ni0.55AsS
  • Structure Class(es): pyrite-marcasite family
  • Classification by Properties:
  • Mineral Name(s): cobaltite/gersdorffite
  • Pearson Symbol: oP12
  • Space Group: 29
  • Phase Prototype: CoAsS
  • Measurement Detail(s): Debye-Scherrer film (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined; twinning mechanism studied, full-matrix least-squares refinement, R = 0.049
  • Sample Detail(s): cobaltite sample from Australia, New South Wales, electron microprobe analysis; 1.8 wt.% Fe, 32.6 wt.% Co, 1.1 wt.% Ni, 20.1 wt.% S, 43.8 wt.% As, powder (determination of cell parameters), single crystal, 0.055×0.055×0.125 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Fe0.05Co0.92Ni0.03As0.97S1.03
  • Alphabetic Formula: As0.97Co0.92Fe0.05Ni0.03S1.03
  • Published Formula: (Fe0.05Co0.92Ni0.03)As0.97S1.03
  • Refined Formula: As0.97Co0.92Fe0.05Ni0.03S1.03
  • Wyckoff Sequence: 29,a3
  • Z Formula Units: 4
  • Density: ρ = 6.28 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_1615997

  • 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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