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 = 0.018; wR = 0.049
  • Sample Detail(s): kornerupine sample from South Africa, Kwa Zulu Natal, Port Shepstone, electron microprobe analysis; Si3.722Al0.418B0.860Al5.816Mg2.061Fe2+1.293Mn2+0.013Ti0.020Na0.012O21F0.344[OH]0.656, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Mg2.06Fe1.35Al6.24Si3.72B0.86O21[OH]0.66F0.34
  • Alphabetic Formula: Al6.24B0.86F0.34Fe1.35Mg2.06O21[OH]0.66Si3.72
  • Published Formula: (☐,Mg,Fe2+)(Al,Mg,Fe2+,Fe3+)9(Si,Al,B)5O21(OH,F)
  • Refined Formula: Al6.24B0.86F0.32Fe1.31H0.68Mg2.06Na0.01O21.68Si3.72Ti0.02
  • Wyckoff Sequence: 63,h2g9fe2c4a
  • Z Formula Units: 4
  • Density: ρ = 3.46 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_1224046

  • 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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