Inorganic Solid Phases

Pr2−xBaxNiO4+d, x= 0.2, d= 0.137(6) (Ba0.4Pr1.6NiO4) Crystal Structure

General Information

  • Phase Label(s): Ba0.4Pr1.6NiO4
  • Structure Class(es): Ruddlesden-Popper phase, high-Tc cuprate family
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI14
  • Space Group: 139
  • Phase Prototype: K2NiF4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Rigaku (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; composition dependence studied, Rietveld refinement, R = 0.0536; RP = 0.1242; wRP = 0.1708; RB = 0.0781
  • Sample Detail(s): sample prepared from Pr[NO3]3[H2O]6, Ba[NO3]2, Ni[NO3]2[H2O]6, iodometric titration; O content analyzed, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba0.2Pr1.8NiO4.137
  • Alphabetic Formula: Ba0.2NiO4.137Pr1.8
  • Published Formula: Pr2−xBaxNiO4+d, x= 0.2, d= 0.137(6)
  • Refined Formula: Ba0.20NiO4Pr1.80
  • Wyckoff Sequence: 69,i2ea
  • Z Formula Units: 4
  • Density: ρ = 7.33 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_1920333

  • 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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