Inorganic Solid Phases

Ba3+xNb4.8−xZr1.2O12−x, x= 0.14 (Ba3.14Zr1.2Nb4.56O11.86) Crystal Structure

General Information

  • Phase Label(s): Ba3.14Zr1.2Nb4.56O11.86
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tP21
  • Space Group: 123
  • Phase Prototype: Ba3(Ba0.14O0.86)(Zr0.6Nb0.4)2Nb3.76O11
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; STOE IPDS (determination of structural parameters), X-rays, Cu Kα1 (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 298 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 16 variables; 166 reflections; I > 3σ(I), R = 0.0335; wR = 0.0337
  • Sample Detail(s): sample prepared from BaCO3, Nb2O5, Nb, ZrO2, energy-dispersive X-ray analysis; composition confirmed, powder (determination of cell parameters), single crystal (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba3.14Zr1.2Nb4.56O11.86
  • Alphabetic Formula: Ba3.14Nb4.56O11.86Zr1.2
  • Published Formula: Ba3+xNb4.8−xZr1.2O12−x, x= 0.14
  • Refined Formula: Ba3.14Nb4.56O11.86Zr1.16
  • Wyckoff Sequence: 123,i2hg3edca
  • Z Formula Units: 1
  • Density: ρ = 6.66 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
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1804849

  • 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