Inorganic Solid Phases

Mg3.98Fe0.38Al5.47Si4.11B0.43O21.24[OH]0.76 (Mg4Fe0.4Al5.5Si4.1B0.4O21.2[OH]0.8) Crystal Structure

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General Information

  • Phase Label(s): Mg4Fe0.4Al5.5Si4.1B0.4O21.2[OH]0.8
  • 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; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): hydroxide, borate, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1807 reflections; I > 2σ(I), R = 0.027; wR = 0.049
  • Sample Detail(s): kornerupine sample from Tanzania, Mautia Hills, single crystal (determination of cell parameters), single crystal, 0.140×0.160×0.300 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg4Fe0.4Al5.5Si4.1B0.4O21.2[OH]0.8
  • Alphabetic Formula: Al5.5B0.4Fe0.4Mg4O21.2[OH]0.8Si4.1
  • Published Formula: Mg3.98Fe0.38Al5.47Si4.11B0.43O21.24[OH]0.76
  • Refined Formula: Al6.09B0.43Fe0.38H0.76Mg3.37O22Si4.10
  • Wyckoff Sequence: 63,h2g9fe2c4a
  • Z Formula Units: 4
  • Density: ρ = 3.32 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
B [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_1616361

  • 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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