Inorganic Solid Phases

Na1/2(H3O)1/2Nb2PO8 (Na0.5[H3O]0.5Nb2PO8) Crystal Structure

General Information

  • Phase Label(s): Na0.5[H3O]0.5Nb2PO8
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR120
  • Space Group: 155
  • Phase Prototype: Na1.5[H3O]1.5Nb6[PO4]3O12
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Huber (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298 K (determination of cell parameters)
  • Phase Class(es):
  • Compound Class(es): phosphate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 66 variables; 743 reflections; I > 3σ(I), R = 0.0288; wR = 0.0356
  • Sample Detail(s): sample prepared from NaH2PO4[H2O], Na2HPO4[H2O]7, Nb2O5, H2O, atomic absorption spectroscopy, single crystal (determination of cell parameters), single crystal, 0.2×0.2×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na1.5[H3O]1.5Nb6[PO4]3O12
  • Alphabetic Formula: [H3O]1.5Na1.5Nb6O12[PO4]3
  • Published Formula: Na1/2(H3O)1/2Nb2PO8
  • Refined Formula: H4.48Na1.50Nb6O25.49P3
  • Wyckoff Sequence: 155,f4e2d3a
  • Z Formula Units: 3
  • Density: ρ = 3.38 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_1110136

  • 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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