Inorganic Solid Phases

TlFe1.6+dSe2; TlFe1.75Se2 (TlFe1.75Se2 ht, T = 470 K) Crystal Structure

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General Information

  • Phase Label(s): TlFe1.75Se2 ht
  • Structure Class(es): BaAl4 family
  • Classification by Properties: antiferromagnet AFM, semiconductor
  • Mineral Name(s): –
  • Pearson Symbol: tI10
  • Space Group: 139
  • Phase Prototype: Cu2TlSe2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D2B (determination of structural parameters), neutrons; λ = 0.1594 nm (determination of cell and structural parameters), T = 470 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): selenide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, RP = 0.0268; wRP = 0.0339
  • Sample Detail(s): sample prepared from Tl, Fe, Se, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: TlFe1.75Se2
  • Alphabetic Formula: Fe1.75Se2Tl
  • Published Formula: TlFe1.6+dSe2; TlFe1.75Se2
  • Refined Formula: Fe1.44Se2Tl
  • Wyckoff Sequence: 139,eda
  • Z Formula Units: 2
  • Density: ρ = 7.16 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1235717

  • 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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