Inorganic Solid Phases

Nd1.22Ba1.78Cu3O6.84 (Ba1.5Cu3Nd1.5O7.1) Crystal Structure

General Information

  • Phase Label(s): Ba1.5Cu3Nd1.5O7.1
  • Structure Class(es): high-Tc cuprate family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP14
  • Space Group: 123
  • Phase Prototype: Ba2Cu3YO6.3
  • Measurement Detail(s): automatic diffractometer; 24 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 26 variables; 344 reflections; I > 3σ(I), R = 0.0265; wR = 0.0262
  • Sample Detail(s): sample prepared from NdBa2Cu3O7−d, BaCuO2, CuO, energy-dispersive X-ray analysis; Nd/Ba/Cu ratio 9.3(4)/13.5(5)/23.2(7), single crystal (determination of cell parameters), single crystal, 0.012×0.05×0.07 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba1.78Cu3Nd1.22O6.84
  • Alphabetic Formula: Ba1.78Cu3Nd1.22O6.84
  • Published Formula: Nd1.22Ba1.78Cu3O6.84
  • Refined Formula: Ba1.78Cu3Nd1.22O6.84
  • Wyckoff Sequence: 123,ih2g2fda
  • Z Formula Units: 1
  • Density: ρ = 6.76 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_1624804

  • 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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