Inorganic Solid Phases

Fe2+Fe3+5(OH)5(PO4)4·6H2O (Mn0.5Fe5.5[PO4]4[OH]5[H2O]6) Crystal Structure

General Information

  • Phase Label(s): Mn0.5Fe5.5[PO4]4[OH]5[H2O]6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): beraunite
  • Pearson Symbol: mS148
  • Space Group: 15
  • Phase Prototype: Fe6[PO4]4[OH]5[H2O]6-b
  • Measurement Detail(s): automatic diffractometer; 66 (determination of cell parameters), automatic diffractometer; Ital Structures (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, hydrate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 2690 reflections; I > 3σ(I), R = 0.034; wR = 0.029
  • Sample Detail(s): beraunite sample from Portugal, Mangualde, inductive coupled plasma method; 4.23 wt.% MnO, 49.49 wt.% Fe2O3, 31.62 wt.% P2O5, 15.38 wt.% H2O, single crystal (determination of cell parameters), single crystal, 0.1×0.2×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mn0.5Fe5.5[PO4]4[OH]5[H2O]6
  • Alphabetic Formula: Fe5.5[H2O]6Mn0.5[OH]5[PO4]4
  • Published Formula: Fe2+Fe3+5(OH)5(PO4)4·6H2O
  • Refined Formula: Fe4.80H17Mn1.20O27P4
  • Wyckoff Sequence: 15,f17ecb
  • Z Formula Units: 4
  • Density: ρ = 2.93 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_1617891

  • 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