Inorganic Solid Phases

Ba3[Nb3O3F(PO4)4(HPO4)](H2O)7 (HBa3Nb3[PO4]5O3F[H2O]7) Crystal Structure

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General Information

  • Phase Label(s): HBa3Nb3[PO4]5O3F[H2O]7
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: oI252
  • Space Group: 71
  • Phase Prototype: HBa3Nb3[PO4]5O3F[H2O]7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthophosphate, fluoride, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 151 variables; 1786 reflections, R = 0.0488; wR = 0.1042
  • Sample Detail(s): sample prepared from H3PO4, NH4HF2, Ba[OH]2[H2O]8, Nb, electron microprobe analysis; Ba3.0Nb2.8P4.9F1.0; amounts of BaHPO4, single crystal (determination of cell parameters), single crystal, 0.09×0.11×0.21 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: HBa3Nb3[PO4]5O3F[H2O]7
  • Alphabetic Formula: Ba3FH[H2O]7Nb3O3[PO4]5
  • Published Formula: Ba3[Nb3O3F(PO4)4(HPO4)](H2O)7
  • Refined Formula: Ba2.99FH13.24Nb3O29.43P5
  • Wyckoff Sequence: 71,o7nm8l3j4i2h3gf
  • Z Formula Units: 4
  • Density: ρ = 3.43 Mg·m−3
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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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1215787

  • 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)

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