Inorganic Solid Phases

Na3(NH4)12[Mo57Fe6(NO)6O174(OH)3(H2O)24]·76H2O (Na3[NH4]12Mo57Fe6O174[OH]3[NO]6[H2O]100, T = 193(2) K) Crystal Structure

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General Information

  • Phase Label(s): Na3[NH4]12Mo57Fe6O174[OH]3[NO]6[H2O]100
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP804
  • Space Group: 194
  • Phase Prototype: Na3[NH4]12Mo57Fe6O174[OH]3[NO]6[H2O]100
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens R3m/V (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 193(2) K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 295 variables; 3377 reflections; F > 4σ(F), R = 0.063; wR = 0.156
  • Sample Detail(s): sample prepared from Na2MoO2[H2O]2, Fe[NO3]3[H2O]9, NH2OH[HCl], single crystal (determination of cell parameters), single crystal, 0.15×0.25×0.45 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na3[NH4]12Mo57Fe6[NO]6O174[OH]3[H2O]100
  • Alphabetic Formula: Fe6[H2O]100Mo57[NH4]12[NO]6Na3O174[OH]3
  • Published Formula: Na3(NH4)12[Mo57Fe6(NO)6O174(OH)3(H2O)24]·76H2O
  • Refined Formula: Fe6H253.66Mo57N24Na1.50O272.33
  • Wyckoff Sequence: 194,l19k20j5h6f2e
  • Z Formula Units: 2
  • Density: ρ = 2.67 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_1123390

  • 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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