Inorganic Solid Phases

(CuI)3(As4S4)(PAs3S3) (Cu3As7PS7I3, T = 123 K) Crystal Structure

General Information

  • Phase Label(s): Cu3As7PS7I3
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP104
  • Space Group: 14
  • Phase Prototype: Cu3As7PS7I3
  • Measurement Detail(s): automatic diffractometer; 17166 (determination of cell parameters), automatic diffractometer; Oxford Diffraction SuperNova (determination of structural parameters), X-rays, Cu Kα; λ = 0.154184 nm (determination of cell and structural parameters), T = 123 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): iodide, sulfide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 201 variables; 7784 reflections; I > 2σ(I), R = 0.0412; wR = 0.1225
  • Sample Detail(s): sample prepared from [PAs3S3](W[CO]5), As4S3(Cr[CO]5), CH2Cl2, CuI, acetonitrile, single crystal (determination of cell parameters), single crystal, 0.0159×0.0466×0.1085 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cu3As7PS7I3
  • Alphabetic Formula: As7Cu3I3PS7
  • Published Formula: (CuI)3(As4S4)(PAs3S3)
  • Refined Formula: As7Cu3I3PS7
  • Wyckoff Sequence: 14,e26
  • Z Formula Units: 4
  • Density: ρ = 4.07 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
U [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_1632671

  • 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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