Inorganic Solid Phases

K13[Cu{(H2As2W9O34)(H4AsW9O33)(Mo3S4{H2O}5)}2]·43H2O (H12K13CuW36Mo6As6S8O132[H2O]53) Crystal Structure

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General Information

  • Phase Label(s): H12K13CuW36Mo6As6S8O132[H2O]53
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: aP272
  • Space Group: 2
  • Phase Prototype: H2K13CuW36Mo6[AsO3]6S8O106[OH]10[H2O]53
  • Measurement Detail(s): automatic diffractometer; 8212 (determination of cell parameters), automatic diffractometer; Bruker AXS X8 SMART APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293(3) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): oxide, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 1189 variables; 22088 reflections; I > 2σ(I), R = 0.0442; wR = 0.1213
  • Sample Detail(s): sample prepared from Na9AsW9O33[H2O]12, (Mo3S4[H2O]9)4+, NaAsO2, KCl, CuI, chemical analysis; 56.62 wt.% W, 4.76 wt.% Mo, 3.81 wt.% As, 0.53 wt.% Cu, 4.53 wt.% K, 2.11 wt.% S, single crystal (determination of cell parameters), single crystal, 0.03×0.10×0.24 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H2K13CuW36Mo6[AsO3]6S8O106[OH]10[H2O]53
  • Alphabetic Formula: [AsO3]6CuH2[H2O]53K13Mo6O106[OH]10S8W36
  • Published Formula: K13[Cu{(H2As2W9O34)(H4AsW9O33)(Mo3S4{H2O}5)}2]·43H2O
  • Refined Formula: As6CuH96K11Mo6O176S8W36
  • Wyckoff Sequence: 2,i136
  • Z Formula Units: 1
  • Density: ρ = 3.51 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_1124515

  • 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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