Inorganic Solid Phases

BaFe2As2 (p = 1.7(0) GPa) Crystal Structure

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General Information

  • Phase Label(s): BaFe2As2 rt
  • Structure Class(es): BaAl4 family
  • Classification by Properties: Pauli paramagnet, antiferromagnet AFM, metal, spin-density wave state SDW
  • Mineral Name(s): –
  • Pearson Symbol: tI10
  • Space Group: 139
  • Phase Prototype: Cu2TlSe2
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Japan, Tsukuba, High Energy Accelerator Research Organization (KEK), Photon Factory (determination of structural parameters), X-rays, synchrotron; λ = 0.06191 nm (determination of cell and structural parameters), p = 1.7(0) GPa (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): arsenide
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, Rietveld refinement, wRP = 0.0336
  • Sample Detail(s): sample prepared from Ba, FeAs, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: BaFe2As2
  • Alphabetic Formula: As2BaFe2
  • Published Formula: BaFe2As2
  • Refined Formula: As2BaFe2
  • Wyckoff Sequence: 139,eda
  • Z Formula Units: 2
  • Density: ρ = 6.63 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_1229785

  • 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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