Inorganic Solid Phases

[ε-PMo12O37(OH)3{Nd(H2O)5(Fe(CN)6)0.25}4]·12H2O (Nd4Mo12Fe[PO4][CN]6O33[OH]3[H2O]32) Crystal Structure

General Information

  • Phase Label(s): Nd4Mo12Fe[PO4][CN]6O33[OH]3[H2O]32
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: oP204
  • Space Group: 59
  • Phase Prototype: La4Mo12Fe[PO4][CN]6O33[OH]3[H2O]32
  • Measurement Detail(s): automatic diffractometer; 31668 (determination of cell parameters), automatic diffractometer; Rigaku R-AXIS RAPID (determination of structural parameters), X-rays, Mo Kα; λ = 0.071075 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): cyanide, hydroxide, orthophosphate, oxide, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 251 variables; 1938 reflections; I > 2σ(I), R = 0.0982; wR = 0.1682
  • Sample Detail(s): sample prepared from (ε-PMo12O38[OH]2(Nd[H2O]5)4)Br3[H2O]18, Na4Fe[CN]6[H2O]10, NaH2PO4[H2O]2, Tb2O3, NaOH, chemical analysis; 2.34 wt.% C, 2.31 wt.% H, 1.55 wt.% Fe, 33.26 wt.% Mo, 2.51 wt.% N, 17.51 wt.% Nd, 0.31 wt.% P, single crystal (determination of cell parameters), single crystal, 0.02×0.04×0.09 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Nd4Mo12Fe[PO4][CN]6O33[OH]3[H2O]32
  • Alphabetic Formula: [CN]6Fe[H2O]32Mo12Nd4O33[OH]3[PO4]
  • Published Formula: [ε-PMo12O37(OH)3{Nd(H2O)5(Fe(CN)6)0.25}4]·12H2O
  • Refined Formula: C6FeH62Mo12N6Nd4O71P
  • Wyckoff Sequence: 59,g14f11e11ba
  • Z Formula Units: 2
  • Density: ρ = 3.18 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_1940735

  • 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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