Inorganic Solid Phases

(Tl,Rb)0.818Fe1.563Se2 in Tl0.4Rb0.6Fe1.72Se2 (Rb0.41Tl0.41Fe1.56Se2 rt, T = 300 K) Crystal Structure

General Information

  • Phase Label(s): Rb0.41Tl0.41Fe1.56Se2 rt
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI50
  • Space Group: 87
  • Phase Prototype: K0.88Fe1.63S2
  • Measurement Detail(s): automatic diffractometer (determination of cell and structural parameters), neutrons (determination of cell and structural parameters), T = 300 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): selenide
  • Interpretation Detail(s): complete structure determined; temperature dependence studied, Rietveld refinement, multiphase, RP = 0.0545; wRP = 0.0675
  • Sample Detail(s): amounts of (Tl,Rb)0.532Fe2Se2 (21.5 wt.%), FeSe and Fe, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Rb0.41Tl0.41Fe1.56Se2
  • Alphabetic Formula: Fe1.56Rb0.41Se2Tl0.41
  • Published Formula: (Tl,Rb)0.818Fe1.563Se2 in Tl0.4Rb0.6Fe1.72Se2
  • Refined Formula: Fe1.55Rb0.41Se2Tl0.41
  • Wyckoff Sequence: 87,i2heda
  • Z Formula Units: 10
  • Density: ρ = 5.56 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1140867

  • 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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