Inorganic Solid Phases

Mg1.94Fe0.06(PO4)F0.98(OH)0.02 (Mg0.89Fe1.11[PO4][OH]0.33F0.67) Crystal Structure

General Information

  • Phase Label(s): Mg0.89Fe1.11[PO4][OH]0.33F0.67
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): wagnerite
  • Pearson Symbol: mS72
  • Space Group: 15
  • Phase Prototype: (Ca0.05Mg0.35Mn0.48Fe0.12)2[PO4]F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, orthophosphate, fluoride
  • Interpretation Detail(s): positions of non-H atoms in average structure determined; refinement in superspace, full-matrix least-squares refinement; 503 variables; 4855 reflections; I > 3σ(I), R = 0.0328; wR = 0.0993
  • Sample Detail(s): wagnerite sample from Australia, Northern Territory, Reynolds Range, electron microprobe analysis; Mg/Fe/Mn/Ca/Ti/F ratio 1.958/0.032/0.002/0.006/0.004/0.98, single crystal (determination of cell parameters), single crystal, 0.1×0.25×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg1.94Fe0.06[PO4][OH]0.02F0.98
  • Alphabetic Formula: F0.98Fe0.06Mg1.94[OH]0.02[PO4]
  • Published Formula: Mg1.94Fe0.06(PO4)F0.98(OH)0.02
  • Refined Formula: FFe0.03Mg1.97O4P
  • Wyckoff Sequence: 15,f9
  • Z Formula Units: 8
  • Density: ρ = 3.15 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_1235914

  • 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