Inorganic Solid Phases

YBa2Cu3−xFexO7−d; Y123 impurity (Ba2Cu2.98Y0.996Pr0.004Fe0.02O6.9) Crystal Structure

General Information

  • Phase Label(s): Ba2Cu2.98Y0.996Pr0.004Fe0.02O6.9
  • Structure Class(es): high-Tc cuprate family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP14
  • Space Group: 47
  • Phase Prototype: Ba2Cu3YO7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, Rietveld refinement, multiphase, wRP = 0.056
  • Sample Detail(s): sample prepared from (Y0.8Pr0.2)Ba2Cu3O7−x, Fe2O3 (hematite), amounts of Ba2Cu3.925Y0.8Pr0.2Fe0.075O8 (main phase), CuO, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2Cu2.98Y0.996Pr0.004Fe0.02O6.9
  • Alphabetic Formula: Ba2Cu2.98Fe0.02O6.9Pr0.004Y0.996
  • Published Formula: YBa2Cu3−xFexO7−d; Y123 impurity
  • Refined Formula: Ba2Cu2.94Fe0.02O6.13Pr0Y
  • Wyckoff Sequence: 47,tsrq2heba
  • Z Formula Units: 1
  • Density: ρ = 6.34 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1219186

  • 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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