Inorganic Solid Phases

Na6[(PO4)V18O39]2·H3PO4·31H2O (H3Na6V36[PO4]3O78[H2O]31) Crystal Structure

General Information

  • Phase Label(s): H3Na6V36[PO4]3O78[H2O]31
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: cF744
  • Space Group: 225
  • Phase Prototype: H3Na6V36[PO4]3O78[H2O]31
  • Measurement Detail(s): automatic diffractometer; Siemens SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 293(2) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthophosphate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; 61 variables; 536 reflections, R = 0.0471; wR = 0.1200
  • Sample Detail(s): sample prepared from NaVO3[H2O], NH2NH2[HCl]2, H3PO4, H2O, chemical analysis; 1.59 wt.% H, 45.17 wt.% V, 3.35 wt.% Na, 2.27 wt.% P, single crystal, 0.31×0.31×0.31 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H3Na6V36[PO4]3O78[H2O]31
  • Alphabetic Formula: H3[H2O]31Na6O78[PO4]3V36
  • Published Formula: Na6[(PO4)V18O39]2·H3PO4·31H2O
  • Refined Formula: H62Na6O121.08P3V36
  • Wyckoff Sequence: 225,k5ihgfe2dcba
  • Z Formula Units: 4
  • Density: ρ = 2.47 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]

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_1905061

  • 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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