Inorganic Solid Phases

YBa2Cu3O7−x (Ba2Cu3YO7 rt) Crystal Structure

General Information

  • Phase Label(s): Ba2Cu3YO7 rt
  • Structure Class(es): high-Tc cuprate family
  • Classification by Properties: antiferroelectric AFE, antiferromagnet AFM, diamagnetic, ferr, ferroelastic FEL
  • Mineral Name(s):
  • Pearson Symbol: oP13
  • Space Group: 47
  • Phase Prototype: Ba2Cu3YO7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku AFC5 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined; electron density studied, least-squares refinement; 1147 reflections; F > 5σ(F), R = 0.026; wR = 0.031
  • Sample Detail(s): inductive coupled plasma method; YBa2.06Cu3.07O7−x, small amounts of Mg (0.04 wt.%) and Sr (0.02 wt.%) detected, single crystal (determination of cell parameters), single crystal, 0.01×0.04×0.04 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba2Cu3YO6.9
  • Alphabetic Formula: Ba2Cu3O6.9Y
  • Published Formula: YBa2Cu3O7−x
  • Refined Formula: Ba2Cu3O6.92Y
  • Wyckoff Sequence: 47,tsrq2hea
  • Z Formula Units: 1
  • Density: ρ = 6.32 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]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1801138

  • 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

    Citation copied