Inorganic Solid Phases

CuISe2.6S0.4 (CuSe2.6S0.4I) Crystal Structure

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General Information

  • Phase Label(s): CuSe2.6S0.4I
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hR90
  • Space Group: 166
  • Phase Prototype: CuSe3I
  • 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 = 298 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): iodide, sulfide, selenide
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 34 variables; 535 reflections; I > 2σ(I), R = 0.028; wR = 0.037
  • Sample Detail(s): sample prepared from CuI, S, Se, single crystal (determination of cell parameters), single crystal, 0.03×0.10×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CuSe2.6S0.4I
  • Alphabetic Formula: CuIS0.4Se2.6
  • Published Formula: CuISe2.6S0.4
  • Refined Formula: CuIS0.40Se2.60
  • Wyckoff Sequence: 166,h4f
  • Z Formula Units: 18
  • Density: ρ = 5.10 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
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_1001912

  • 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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