Inorganic Solid Phases

[ZnFe2+Fe3+3(PO4)3(OH)4(H2O)5]·2H2O (ZnFe4[PO4]3[OH]4[H2O]7, T = 100 K) Crystal Structure

General Information

  • Phase Label(s): ZnFe4[PO4]3[OH]4[H2O]7
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wilhelmgümbelite
  • Pearson Symbol: oP128
  • Space Group: 57
  • Phase Prototype: ZnFe4[PO4]3[OH]4[H2O]7
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Australia, Clayton, Australian Synchrotron, 3-ID-1, MX2 (determination of structural parameters), X-rays, synchrotron; 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): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement on F; 161 variables; 869 reflections; I > 2σ(I), R = 0.072; wR = 0.076
  • Sample Detail(s): wilhelmgümbelite sample from Germany, Bavaria, Auerbach, Oberpfalz, Hagendorf-Süd, electron microprobe analysis; Zn1.50Mn2+0.27Fe2+0.60Fe3+2.33[PO4]3[OH]2.73[H2O]8.27, single crystal (determination of cell parameters), single crystal, 0.03×0.05×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: ZnFe4[PO4]3[OH]4[H2O]7
  • Alphabetic Formula: Fe4[H2O]7[OH]4[PO4]3Zn
  • Published Formula: [ZnFe2+Fe3+3(PO4)3(OH)4(H2O)5]·2H2O
  • Refined Formula: Fe3.69H20O23P3Zn
  • Wyckoff Sequence: 57,e9d12c2
  • Z Formula Units: 4
  • Density: ρ = 2.86 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1243813

  • 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