Inorganic Solid Phases

(NH4)15[H3Mo59Fe6(NO)6O181(H2O)22]·36H2O (H63Mo59Fe6N15[NO]6O181[H2O]58) Crystal Structure

General Information

  • Phase Label(s): H63Mo59Fe6N15[NO]6O181[H2O]58
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: hP664
  • Space Group: 194
  • Phase Prototype: [NH4]15Mo59Fe6[NO]6O178[OH]3[H2O]58
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS (determination of structural parameters), X-rays, Mo Kα; λ = 0.07107 nm (determination of cell and structural parameters), T = 293(2) K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 293 variables; 3002 reflections; I > 2σ(I), R = 0.0592; wR = 0.1490
  • Sample Detail(s): sample prepared from [NH4]12(Mo36[NO]4O108[H2O]16)[H2O]33, [NH4]2SO4FeSO4[H2O]6, N2H4[H2SO4], elemental analysis, infrared spectroscopy; 1.73 wt.% H, 2.82 wt.% N, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: [NH4]15Mo59Fe6[NO]6O178[OH]3[H2O]58
  • Alphabetic Formula: Fe6[H2O]58Mo59[NH4]15[NO]6O178[OH]3
  • Published Formula: (NH4)15[H3Mo59Fe6(NO)6O181(H2O)22]·36H2O
  • Refined Formula: Fe6H111Mo58.42N6O241.12
  • Wyckoff Sequence: 194,l16k15j5h6f
  • Z Formula Units: 2
  • Density: ρ = 2.67 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_1621569

  • 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