Inorganic Solid Phases

Si6.00(5)Ti4+0.022(3)B3.00Al6.23(6)Cr3+0.007(2)V3+0.002(2)Fe3+0.54(2)Fe2+0.01(2)Mn2+0.003(3)Mg2.18(3)Zn0.005(5)Ca0.007(1)Na0.74(1)K0.011(1)O27.58F0.02(1)(OH)3.4(2) (Na0.73Mg0.89Ti0.05Fe1.63Al6.46Si5.93[BO3]3O18.79[OH]3F0.21) Crystal Structure

General Information

  • Phase Label(s): Na0.73Mg0.89Ti0.05Fe1.63Al6.46Si5.93[BO3]3O18.79[OH]3F0.21
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): oxy-dravite/oxy-schorl
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer; 13 (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα1; λ = 0.070930 nm (determination of cell parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 296 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1692 reflections; I > 2σ(I), R = 0.0189
  • Sample Detail(s): tourmaline group sample from Kenya, Kwale District, Mombasa, electron microprobe analysis, Mössbauer spectroscopy; Si6.00(5)Ti4+0.022(3)B3.00Al6.23(6)Cr3+0.007(2)V3+0.002(2)Fe3+0.54(2)Fe2+0.01(2)Mn2+0.003(3)Mg2.18(3)Zn0.005(5)Ca0.007(1)Na0.74(1)K0.011(1)O27.58F0.02(1)[OH]3.4(2), single crystal (determination of cell parameters), single crystal, 0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.74Mg2.18Ti0.02Fe0.58Al6.23Si6[BO3]3O18.58[OH]3.4F0.02
  • Alphabetic Formula: Al6.23[BO3]3F0.02Fe0.58Mg2.18Na0.74O18.58[OH]3.4Si6Ti0.02
  • Published Formula: Si6.00(5)Ti4+0.022(3)B3.00Al6.23(6)Cr3+0.007(2)V3+0.002(2)Fe3+0.54(2)Fe2+0.01(2)Mn2+0.003(3)Mg2.18(3)Zn0.005(5)Ca0.007(1)Na0.74(1)K0.011(1)O27.58F0.02(1)(OH)3.4(2)
  • Refined Formula: Al6.21B3Ca0.01Cr0.01F0.02Fe0.54H3.40K0.01Mg2.21Mn0Na0.74O30.98Si6Ti0.02V0Zn0
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.06 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_1231858

  • 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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