Inorganic Solid Phases

Mn0.87Cu0.26PS3, Mn1−xCu2xPS3, x= 0.13 (Cu0.24Mn0.846PS3) Crystal Structure

General Information

  • Phase Label(s): Cu0.24Mn0.846PS3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS28
  • Space Group: 12
  • Phase Prototype: Cu0.26Mn0.87PS3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 700 reflections; I > 3σ(I), R = 0.041; wR = 0.059
  • Sample Detail(s): sample prepared from Mn, Cu, P, S, electron microprobe analysis; 22.3 wt.% Mn, 9.3 wt.% Cu, 15.8 wt.% P, 52.6 wt.% S, single crystal (determination of cell parameters), single crystal, 0.05×0.25×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu0.24Mn0.846PS3
  • Alphabetic Formula: Cu0.24Mn0.846PS3
  • Published Formula: Mn0.87Cu0.26PS3, Mn1−xCu2xPS3, x= 0.13
  • Refined Formula: Cu0.24Mn0.85PS3
  • Wyckoff Sequence: 12,j2i2g
  • Z Formula Units: 4
  • Density: ρ = 3.00 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1000822

  • 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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