Inorganic Solid Phases

Al6.74(Ti,Fe,Mg,Ca)0.14(Si2.92Al0.08)BO17.60(OH)0.40 (Mg0.01Ti0.13Fe0.04Al6.72Si2.95BO17.6[OH]0.4) Crystal Structure

General Information

  • Phase Label(s): Mg0.01Ti0.13Fe0.04Al6.72Si2.95BO17.6[OH]0.4
  • 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; 43 (determination of cell parameters), automatic diffractometer; Nicolet P3 (determination of structural parameters), X-rays, Cu Kα (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1465 reflections; I > 1σ(I), R = 0.074; wR = 0.053
  • Sample Detail(s): dumortierite sample from U.S.A. Arizona, Yuma County, electron microprobe analysis; 30.33 wt.% SiO2, 1.78 wt.% TiO2, 61.44 wt.% Al2O3, 0.09 wt.% Fe2O3, 6.12 wt.% B2O3, 0.11 wt.% MgO et al., powder (determination of cell parameters), single crystal, 0.07×0.09×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Mg0.02Ti0.13Fe0.01Al6.86Si2.87BO17.6[OH]0.4
  • Alphabetic Formula: Al6.86BFe0.01Mg0.02O17.6[OH]0.4Si2.87Ti0.13
  • Published Formula: Al6.74(Ti,Fe,Mg,Ca)0.14(Si2.92Al0.08)BO17.60(OH)0.40
  • Refined Formula: Al6.67BFe0.01Mg0.02O18Si2.98Ti0.11
  • Wyckoff Sequence: 62,d11c7
  • Z Formula Units: 4
  • Density: ρ = 3.40 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

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1616091

  • 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