Inorganic Solid Phases

K6[(HPO4)2Mo12S12O12(OH)14(H2O)2]·24H2O (HK3Mo6[PO4]S6O6[OH]7[H2O]13, T = 196(2) K) Crystal Structure

General Information

  • Phase Label(s): HK3Mo6[PO4]S6O6[OH]7[H2O]13
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mP196
  • Space Group: 14
  • Phase Prototype: HK3Mo6[PO4]S6O6[OH]7[H2O]13
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296(2) K (determination of cell parameters), T = 196(2) K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, oxide, sulfide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 443 variables; 8840 reflections; I > 2σ(I), R = 0.0252; wR = 0.0658
  • Sample Detail(s): sample prepared from Na4([HPO4]2Mo12S12O12[OH]12[H2O]2)[H2O]27, KOH, KCl, chemical analysis; 39.40 wt.% Mo, 13.42 wt.% S, 10.5 wt.% K, 2.10 wt.% P, single crystal (determination of cell parameters), single crystal, 0.12×0.18×0.32 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: HK3Mo6[PO4]S6O6[OH]7[H2O]13
  • Alphabetic Formula: H[H2O]13K3Mo6O6[OH]7[PO4]S6
  • Published Formula: K6[(HPO4)2Mo12S12O12(OH)14(H2O)2]·24H2O
  • Refined Formula: H28K3Mo6O30PS6
  • Wyckoff Sequence: 14,e49
  • Z Formula Units: 4
  • Density: ρ = 2.55 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_1920805

  • 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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