Inorganic Solid Phases

(NH4)12[Na(H2O)5][Na(H2O)2]2[Fe5CoMo22V2O87(H2O)]·19H2O (Na3[NH4]12Mo22Fe5Co[VO4]2O79[H2O]29) Crystal Structure

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General Information

  • Phase Label(s): Na3[NH4]12Mo22Fe5Co[VO4]2O79[H2O]29
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP399
  • Space Group: 2
  • Phase Prototype: Na3[NH4]12Mo22Fe5Co[VO4]2O79[H2O]29
  • Measurement Detail(s): automatic diffractometer; 7605 (determination of cell parameters), automatic diffractometer; Bruker AXS SMART (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): vanadate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1443 variables; 15586 reflections; I > 2σ(I), R = 0.0529; wR = 0.1523
  • Sample Detail(s): sample prepared from NaVO3, [NH4]6Mo7O24, CoCl2, NH4OH, FeCl3, chemical analysis; 2.01 wt.% V, 45.24 wt.% Mo, 5.92 wt.% Fe, 1.12 wt.% Co, 1.42 wt.% Na, 3.48 wt.% N, 1.82 wt.% H, single crystal (determination of cell parameters), single crystal, 0.12×0.13×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na3[NH4]12Mo22Fe5Co[VO4]2O79[H2O]29
  • Alphabetic Formula: [H2O]29[NH4]12CoFe5Mo22[VO4]2Na3O79
  • Published Formula: (NH4)12[Na(H2O)5][Na(H2O)2]2[Fe5CoMo22V2O87(H2O)]·19H2O
  • Refined Formula: CoFe5H82Mo22Na3O128V2
  • Wyckoff Sequence: 2,i199f
  • Z Formula Units: 2
  • Density: ρ = 2.40 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_1643378

  • 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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