Inorganic Solid Phases

Ba4Ca2Nb2O11·H2O (Ba2CaNbO5.5[H2O]0.5) Crystal Structure

General Information

  • Phase Label(s): Ba2CaNbO5.5[H2O]0.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS20
  • Space Group: 12
  • Phase Prototype: Ba2CaNbO5.5[H2O]0.5
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bourevestnik DRON-UM-1 (determination of structural parameters), X-rays, Cu Kα (determination of cell and structural parameters), T = 295 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, Rietveld refinement, RP = 0.082; wRP = 0.116
  • Sample Detail(s): sample prepared from BaCO3, CaCO3, Nb2O5, H2O, powder (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Ba2CaNbO5.5[H2O]0.5
  • Alphabetic Formula: Ba2Ca[H2O]0.5NbO5.5
  • Published Formula: Ba4Ca2Nb2O11·H2O
  • Refined Formula: Ba1.91CaNbO6
  • Wyckoff Sequence: 12,i2hgba
  • Z Formula Units: 2
  • Density: ρ = 5.43 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_1821050

  • 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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