Inorganic Solid Phases

NiS2−xSex, x= 0.19(3) (NiSeS) Crystal Structure

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General Information

  • Phase Label(s): NiSeS
  • Structure Class(es): pyrite-marcasite family
  • Classification by Properties: antiferromagnet AFM, ferromagnet FM, intermediate valence, metal, nonmetal, pol
  • Mineral Name(s): –
  • Pearson Symbol: cP12
  • Space Group: 205
  • Phase Prototype: FeS2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens D5000 (determination of structural parameters), X-rays, Cu Kα; λ = 0.15418 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): sulfide, selenide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, Rietveld refinement
  • Sample Detail(s): sample prepared from Ni, S, Se, X-ray fluorescence spectroscopy; Se content analyzed, thin film (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: NiSe0.19S1.81
  • Alphabetic Formula: NiS1.81Se0.19
  • Published Formula: NiS2−xSex, x= 0.19(3)
  • Refined Formula: NiS1.81Se0.19
  • Wyckoff Sequence: 205,ca
  • Z Formula Units: 4
  • Density: ρ = 4.71 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1826779

  • 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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