Inorganic Solid Phases

α-Ba2ScAlO5 (Ba3Sc1.5Al1.5O7.5) Crystal Structure

General Information

  • Phase Label(s): Ba3Sc1.5Al1.5O7.5
  • Structure Class(es): perovskite
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP30
  • Space Group: 194
  • Phase Prototype: Ba3(W0.5Fe0.5)2FeO9
  • Measurement Detail(s): automatic diffractometer (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, least-squares refinement; 169 reflections; F > 5σ(F), R = 0.051
  • Sample Detail(s): sample prepared from BaCO3, Sc2O3, Al2O3, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba3Sc1.5Al1.5O7.5
  • Alphabetic Formula: Al1.5Ba3O7.5Sc1.5
  • Published Formula: α-Ba2ScAlO5
  • Refined Formula: Al1.50Ba3O7.50Sc1.50
  • Wyckoff Sequence: 194,khf2ba
  • Z Formula Units: 2
  • Density: ρ = 5.07 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
B11 [nm2]
B22 [nm2]
B33 [nm2]
2B12 [nm2]
2B13 [nm2]
2B23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1802150

  • 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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