Inorganic Solid Phases

[Mo5NbI8(OH)3(H2O)3]·2H2O (NbMo5I8[OH]3[H2O]5, T = 150.0(2) K) Crystal Structure

General Information

  • Phase Label(s): NbMo5I8[OH]3[H2O]5
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hR132
  • Space Group: 167
  • Phase Prototype: (Nb0.17Mo0.83)6I8[OH]3[H2O]5
  • Measurement Detail(s): automatic diffractometer (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 = 150.0(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, iodide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 34 variables; 950 reflections; F > 4σ(F), R = 0.0254; wR = 0.0570
  • Sample Detail(s): sample prepared from MoxNb6−xI11, KOH, H2SO4, energy-dispersive X-ray analysis, inductive coupled plasma method; 5.60 at.% Nb, 25.99 at.% Mo, 40.65 at.% I, single crystal (determination of cell parameters), single crystal, 0.03×0.07×0.08 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NbMo5I8[OH]3[H2O]5
  • Alphabetic Formula: [H2O]5I8Mo5Nb[OH]3
  • Published Formula: [Mo5NbI8(OH)3(H2O)3]·2H2O
  • Refined Formula: H13I8Mo4.98Nb1.02O8
  • Wyckoff Sequence: 167,f3c2
  • Z Formula Units: 6
  • Density: ρ = 4.86 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_1931141

  • 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

    Citation copied