Inorganic Solid Phases

Fe0.85Mg0.10Mn0.02Al3.01B0.99P0.01Si1.01O9 (Mg0.5Fe0.5Al3Si[BO3]O6) Crystal Structure

General Information

  • Phase Label(s): Mg0.5Fe0.5Al3Si[BO3]O6
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): grandidierite/ominelite
  • Pearson Symbol: oP60
  • Space Group: 62
  • Phase Prototype: (Mg0.9Fe0.1)Al3Si[BO3]O6
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, silicate
  • Interpretation Detail(s): complete structure determined, not specified; 86 variables; 1122 reflections; I > 2σ(I), R = 0.023; wR = 0.031
  • Sample Detail(s): ominelite sample from Japan, Nara Prefecture, Yoshino, Misen River, electron microprobe analysis; 48.85 wt.% Al2O3, 19.37 wt.% FeO, 19.34 wt.% SiO2, 10.91 wt.% B2O3, 1.33 wt.% MgO, 0.43 wt.% MnO, 0.13 wt.% P2O5, 0.01 wt.% CaO, 0.01 wt.% TiO2, 0.01 wt.% F, single crystal (determination of cell parameters), single crystal, 0.07×0.17×0.22 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg0.1Fe0.9Al3Si[BO3]O6
  • Alphabetic Formula: Al3[BO3]Fe0.9Mg0.1O6Si
  • Published Formula: Fe0.85Mg0.10Mn0.02Al3.01B0.99P0.01Si1.01O9
  • Refined Formula: Al3BFe0.93Mg0.07O9Si
  • Wyckoff Sequence: 62,d2c9ba
  • Z Formula Units: 4
  • 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [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_1811832

  • 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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