Inorganic Solid Phases

Cs5In(P2Se6)2 (Cs5InP4Se12) Crystal Structure

General Information

  • Phase Label(s): Cs5InP4Se12
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP44
  • Space Group: 84
  • Phase Prototype: Cs5InP4Se12
  • Measurement Detail(s): automatic diffractometer; Rigaku AFC6S (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of structural parameters), T = 296 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): selenide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 63 variables; 742 reflections; F > 3σ(F), R = 0.039; wR = 0.051
  • Sample Detail(s): sample prepared from In, Cs2Se, P red, Se, energy-dispersive X-ray analysis; composition detected as Cs4.7In1.0P4.3Se13.1, single crystal, 0.06×0.06×0.36 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Cs5InP4Se12
  • Alphabetic Formula: Cs5InP4Se12
  • Published Formula: Cs5In(P2Se6)2
  • Refined Formula: Cs5InP4Se12
  • Wyckoff Sequence: 84,k2j6ca
  • Z Formula Units: 2
  • Density: ρ = 4.20 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]

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_1711852

  • 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

    Citation copied