Inorganic Solid Phases

Ba5Nb3O3F18(HF2) (HBa5Nb3O3F20) Crystal Structure

General Information

  • Phase Label(s): HBa5Nb3O3F20
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP62
  • Space Group: 176
  • Phase Prototype: HBa5Nb3O3F20
  • Measurement Detail(s): automatic diffractometer; 32 (determination of cell parameters), automatic diffractometer (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): fluoride, oxide
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 57 variables; 819 reflections; I > 3σ(I), R = 0.0249; wR = 0.0255
  • Sample Detail(s): sample prepared from BaF2, NbO2F, HF, pyrohydrolysis; composition confirmed, single crystal (determination of cell parameters), single crystal, 0.02×0.02×0.07 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: HBa5Nb3O3F20
  • Alphabetic Formula: Ba5F20HNb3O3
  • Published Formula: Ba5Nb3O3F18(HF2)
  • Refined Formula: Ba5F20Nb3O3
  • Wyckoff Sequence: 176,i2h5fdb
  • Z Formula Units: 2
  • Density: ρ = 4.78 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
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_1502977

  • 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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