Inorganic Solid Phases

(H7O3)2[(Mo6Cl7.22I0.78)Cl6]·3H2O ([H3O]2Mo6I0.78Cl13.22[H2O]7, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): [H3O]2Mo6I0.78Cl13.22[H2O]7
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: mS116
  • Space Group: 15
  • Phase Prototype: [H3O]2Mo6Cl14[H2O]7
  • Measurement Detail(s): automatic diffractometer; 5111 (determination of cell parameters), automatic diffractometer; Bruker-Nonius X8 APEX (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 100 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, iodide, hydrate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; 166 variables; 3188 reflections; I > 2σ(I), R = 0.0264; wR = 0.0482
  • Sample Detail(s): sample prepared from Mo6Te5I3, acetonitryl, Cl2, single crystal (determination of cell parameters), single crystal, 0.04×0.05×0.44 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: [H3O]2Mo6I0.78Cl13.22[H2O]7
  • Alphabetic Formula: Cl13.22[H2O]7[H3O]2I0.78Mo6
  • Published Formula: (H7O3)2[(Mo6Cl7.22I0.78)Cl6]·3H2O
  • Refined Formula: Cl13.21H20I0.79Mo6O9
  • Wyckoff Sequence: 15,f14e
  • Z Formula Units: 4
  • Density: ρ = 2.98 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_1633141

  • 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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