Inorganic Solid Phases

(NH4)12Cu(H2O)4[As2Fe6Mo22O85(H2O)]·20H2O ([NH4]12CuMo22Fe6[AsO3]2O79[H2O]25) Crystal Structure

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General Information

  • Phase Label(s): [NH4]12CuMo22Fe6[AsO3]2O79[H2O]25
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP322
  • Space Group: 2
  • Phase Prototype: [NH4]12CuMo22Fe6[AsO3]2O79[H2O]25
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 273 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): arsenite, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 800 variables; 14155 reflections; I > 2σ(I), R = 0.0585; wR = 0.1932
  • Sample Detail(s): sample prepared from As2O3, HCl, [NH4]6Mo7O24[H2O]4, FeCl3[H2O]6, NH4OH, CuCl2[H2O]2, chemical analysis; 45.3 wt.% Mo, 3.2 wt.% As, 7.3 wt.% Fe, 1.5 wt.% Cu, 3.7 wt.% N, 2.1 wt.% H, single crystal (determination of cell parameters), single crystal, 0.1×0.16×0.32 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [NH4]12CuMo22Fe6[AsO3]2O79[H2O]25
  • Alphabetic Formula: [AsO3]2CuFe6[H2O]25Mo22[NH4]12O79
  • Published Formula: (NH4)12Cu(H2O)4[As2Fe6Mo22O85(H2O)]·20H2O
  • Refined Formula: As2CuFe6H74Mo22O122
  • Wyckoff Sequence: 2,i161
  • Z Formula Units: 2
  • Density: ρ = 2.66 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_1632883

  • 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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