Inorganic Solid Phases

Ba8(VO)6(PO4)2(HPO4)11·3H2O (H5.5Ba4[VO]3[PO4]6.5[H2O]1.5) Crystal Structure

General Information

  • Phase Label(s): H5.5Ba4[VO]3[PO4]6.5[H2O]1.5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS98
  • Space Group: 12
  • Phase Prototype: H5.5Ba4[VO]3[PO4]6.5[H2O]1.5
  • Measurement Detail(s): automatic diffractometer; 26 (determination of cell parameters), automatic diffractometer; Nicolet-Siemens (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 127 variables; 1892 reflections; I > 3σ(I), R = 0.0403; wR = 0.0528
  • Sample Detail(s): sample prepared from V2O5, V, Ba[OH]2[H2O]8, H3PO4, single crystal (determination of cell parameters), single crystal, 0.4×0.3×0.03 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H5.5Ba4[VO]3[PO4]6.5[H2O]1.5
  • Alphabetic Formula: Ba4H5.5[H2O]1.5[PO4]6.5[VO]3
  • Published Formula: Ba8(VO)6(PO4)2(HPO4)11·3H2O
  • Refined Formula: Ba4O30.50P6.50V3
  • Wyckoff Sequence: 12,j4i16a
  • Z Formula Units: 2
  • Density: ρ = 3.62 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_1101377

  • 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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