Inorganic Solid Phases

(Al0.740.13Mg0.12Ti0.01)(Al5.700.20Ti0.08Fe0.02)(Si2.83Al0.17)BO16[O1.14(OH)0.85F0.01] (Mg0.12Ti0.09Fe0.02Al6.61Si2.83BO17.14[OH]0.85F0.01) Crystal Structure

General Information

  • Phase Label(s): Mg0.12Ti0.09Fe0.02Al6.61Si2.83BO17.14[OH]0.85F0.01
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s): dumortierite
  • Pearson Symbol: oP116
  • Space Group: 62
  • Phase Prototype: (Fe0.5Al0.5)7[SiO4]3[BO3]O3
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS APEX (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): positions of non-H atoms determined, full-matrix least-squares refinement on F2; 148 variables; I > 4σ(I), R = 0.0194
  • Sample Detail(s): dumortierite sample from Austria, Lower Austria, Weissenkirchen in der Wachau, electron microprobe analysis, secondary ion mass spectrometry; Al6.60Si2.85B1.04Mg0.12Ti0.12Fe2+0.03O17.14[OH]0.85F0.01, single crystal (determination of cell parameters), single crystal, 0.2 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg0.12Ti0.09Fe0.02Al6.61Si2.83BO17.14[OH]0.85F0.01
  • Alphabetic Formula: Al6.61BF0.01Fe0.02Mg0.12O17.14[OH]0.85Si2.83Ti0.09
  • Published Formula: (Al0.740.13Mg0.12Ti0.01)(Al5.700.20Ti0.08Fe0.02)(Si2.83Al0.17)BO16[O1.14(OH)0.85F0.01]
  • Refined Formula: Al6.59BF0.01Fe0.08H0.85Mg0.12O17.99Si2.85Ti0.03
  • Wyckoff Sequence: 62,d11c7
  • Z Formula Units: 4
  • Density: ρ = 3.36 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1011137

  • 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