Inorganic Solid Phases

FeSe1−xTex, x= 0.625 (FeTe0.5Se0.5 rt, T = 10 K) Crystal Structure

General Information

  • Phase Label(s): FeTe0.5Se0.5 rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP6
  • Space Group: 129
  • Phase Prototype: FeTe0.85S0.15
  • Measurement Detail(s): automatic diffractometer; Japan, Tokai, Japan Atomic Energy Research Institute, JRR-3 reactor, HERMES (determination of structural parameters), neutrons; λ = 0.18204 nm (determination of structural parameters), T = 10 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): selenide, telluride
  • Interpretation Detail(s): complete structure determined; composition dependence studied; temperature dependence studied, Rietveld refinement, wRP = 0.0706
  • Sample Detail(s): sample prepared from Fe, Se, Te, powder (determination of structural parameters)

Substance Summary

  • Standard Formula: FeTe0.625Se0.375
  • Alphabetic Formula: FeSe0.375Te0.625
  • Published Formula: FeSe1−xTex, x= 0.625
  • Refined Formula: Fe1.01Se0.36Te0.60
  • Wyckoff Sequence: 129,c2a
  • Z Formula Units: 2
  • Density: ρ = 6.33 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1716741

  • 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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