Inorganic Solid Phases

CuSi2P3 (Cu0.335Si0.645P) Crystal Structure

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General Information

  • Phase Label(s): Cu0.335Si0.645P
  • Structure Class(es): –
  • Classification by Properties: semiconductor, thermoelectric
  • Mineral Name(s): –
  • Pearson Symbol: tI4
  • Space Group: 119
  • Phase Prototype: (Ag0.36Ga0.64)0.88Te
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Canada, Ontario, Chalk River Laboratories, NRU reactor, DUALSPEC C2 (determination of structural parameters), neutrons; λ = 0.133037 nm (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): phosphide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, RP = 0.029; wRP = 0.038; RB = 0.012
  • Sample Detail(s): sample prepared from Cu, Si, P, electron microprobe analysis; Cu1.002(7)Si2.07(2)P2.93(2); amounts of Si and Cu3P (2.08(4) and 0.19(2) wt.%), powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Cu0.33Si0.67P
  • Alphabetic Formula: Cu0.33PSi0.67
  • Published Formula: CuSi2P3
  • Refined Formula: Cu0.34PSi0.66
  • Wyckoff Sequence: 119,ca
  • Z Formula Units: 2
  • Density: ρ = 3.28 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

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_1125996

  • 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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