Inorganic Solid Phases

Ba0.85Ca2.15In6O12 (Ba0.5CaIn3O6) Crystal Structure

General Information

  • Phase Label(s): Ba0.5CaIn3O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP24
  • Space Group: 176
  • Phase Prototype: Ba0.5CaIn3O6
  • Measurement Detail(s): automatic diffractometer; 12 (determination of cell parameters), automatic diffractometer; France, Grenoble, Institut Laue-Langevin ILL, D2B (determination of structural parameters), X-rays, Cu Kβ; λ = 0.1392218 nm (determination of cell parameters), neutrons; λ = 0.12765(1) nm (determination of structural parameters), T = 294 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide
  • Interpretation Detail(s): average structure determined; refinement in superspace, Rietveld refinement, wRP = 0.0764; RB = 0.0801
  • Sample Detail(s): sample prepared from BaO2, CaO, In2O3, energy-dispersive X-ray analysis, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba0.43Ca1.07In3O6
  • Alphabetic Formula: Ba0.43Ca1.07In3O6
  • Published Formula: Ba0.85Ca2.15In6O12
  • Refined Formula: Ba0.43Ca1.07In3O6
  • Wyckoff Sequence: 176,h3ec
  • Z Formula Units: 2
  • Density: ρ = 6.61 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
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1614433

  • 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