Inorganic Solid Phases

Cd[Cr1.49Ti0.59]Se4 (CdTi0.5Cr1.5Se4) Crystal Structure

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General Information

  • Phase Label(s): CdTi0.5Cr1.5Se4
  • Structure Class(es): spinel family
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: cF56
  • Space Group: 227
  • Phase Prototype: MgAl2O4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): selenide
  • Interpretation Detail(s): complete structure determined; composition dependence studied, full-matrix least-squares refinement; 10 variables; 163 reflections; F2 > 2σ(F2), R = 0.012; wR = 0.022
  • Sample Detail(s): sample prepared from CrCl3, CdSe, Ti, Se, energy-dispersive X-ray analysis; 20.9(8) wt.% Cd, 14.5(9) wt.% Cr, 5.30(11) wt.% Ti, 59.3(15) wt.% Se, single crystal (determination of cell parameters), single crystal, 0.10×0.15×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: CdTi0.57Cr1.43Se4
  • Alphabetic Formula: CdCr1.43Se4Ti0.57
  • Published Formula: Cd[Cr1.49Ti0.59]Se4
  • Refined Formula: CdCr1.44Se4Ti0.56
  • Wyckoff Sequence: 227,ecb
  • Z Formula Units: 8
  • Density: ρ = 5.67 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1140612

  • 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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