Inorganic Solid Phases

(☐,Mg,Fe2+)(Al,Mg,Fe2+,Fe3+)9(Si,Al,B)5O21(OH,F) (Mg2.85Fe0.96Al6Si3.78B0.7O21[OH]0.85F0.15) Crystal Structure

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General Information

  • Phase Label(s): Mg2.85Fe0.96Al6Si3.78B0.7O21[OH]0.85F0.15
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): kornerupine
  • Pearson Symbol: oS148
  • Space Group: 63
  • Phase Prototype: Mg3.2Fe0.3Al7.1Si3.6O20(O0.3[OH]0.6F0.1)2
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Siemens P3 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, borate, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement on F2; F > 4σ(F), R = 0.022; wR = 0.053
  • Sample Detail(s): kornerupine sample from Madagascar (Malagasy Republic), electron microprobe analysis; Si3.822Al0.418B0.760Al5.475Mg3.410Fe2+0.364Fe3+0.068O21F0.090[OH]0.910, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Mg3.41Fe0.44Al5.89Si3.82B0.76O21[OH]0.91F0.09
  • Alphabetic Formula: Al5.89B0.76F0.09Fe0.44Mg3.41O21[OH]0.91Si3.82
  • Published Formula: (☐,Mg,Fe2+)(Al,Mg,Fe2+,Fe3+)9(Si,Al,B)5O21(OH,F)
  • Refined Formula: Al5.89B0.76F0.12Fe0.43H0.88Mg3.41O21.88Si3.82
  • Wyckoff Sequence: 63,h2g9fe2c4a
  • Z Formula Units: 4
  • Density: ρ = 3.33 Mg·m−3
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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_1224063

  • 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)

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