Inorganic Solid Phases

Y0.9Ba2.1Cu3O6 (Ba2Cu3YO6) Crystal Structure

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General Information

  • Phase Label(s): Ba2Cu3YO6
  • Structure Class(es): high-Tc cuprate family
  • Classification by Properties: antiferroelectric AFE, antiferromagnet AFM, diamagnetic, ferr, ferroelectric FE
  • Mineral Name(s): –
  • Pearson Symbol: tP14
  • Space Group: 123
  • Phase Prototype: Ba2Cu3YO6.3
  • Measurement Detail(s): Guinier film (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Fe Kα (determination of cell parameters), X-rays, Ag Kα (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, 309 reflections; I > 5σ(I), R = 0.046; wR = 0.033
  • Sample Detail(s): sample prepared from BaCO3, Y2O3, CuO, multi-phase sample, powder (determination of cell parameters), single crystal, 0.026×0.26×0.26 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba2.1Cu3Y0.9O6
  • Alphabetic Formula: Ba2.1Cu3O6Y0.9
  • Published Formula: Y0.9Ba2.1Cu3O6
  • Refined Formula: Ba2.11Cu3O6Y0.89
  • Wyckoff Sequence: 123,ihg2da
  • Z Formula Units: 1
  • Density: ρ = 6.18 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

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_2041643

  • 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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