Inorganic Solid Phases

Si5.87(7)Ti4+0.04(1)B3.00Al6.71(9)Fe3+0.087(2)Fe2+1.65(3)Mn2+0.051(9)Mg0.52(6)Zn0.038(5)Na0.68(3)K0.013(2)Li0.025(1)O27.32F0.18(4)(OH)3.5(2) (Na0.7Mg0.52Mn0.05Fe1.82Al6.71Si5.9[BO3]3O18.32[OH]3.5F0.18) Crystal Structure

General Information

  • Phase Label(s): Na0.7Mg0.52Mn0.05Fe1.82Al6.71Si5.9[BO3]3O18.32[OH]3.5F0.18
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): dravite/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; 1690 reflections; I > 2σ(I), R = 0.0174
  • Sample Detail(s): tourmaline group sample from Brazil, Minas Gerais, Cruzeiro, electron microprobe analysis, Mössbauer spectroscopy; Si5.87(7)Ti4+0.04(1)B3.00Al6.71(9)Fe3+0.087(2)Fe2+1.65(3)Mn2+0.051(9)Mg0.52(6)Zn0.038(5)Na0.68(3)K0.013(2)Li0.025(1)O27.32F0.18(4)[OH]3.5(2), single crystal (determination of cell parameters), single crystal, 0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.7Mg0.52Mn0.05Fe1.82Al6.71Si5.9[BO3]3O18.32[OH]3.5F0.18
  • Alphabetic Formula: Al6.71[BO3]3F0.18Fe1.82Mg0.52Mn0.05Na0.7O18.32[OH]3.5Si5.9
  • Published Formula: Si5.87(7)Ti4+0.04(1)B3.00Al6.71(9)Fe3+0.087(2)Fe2+1.65(3)Mn2+0.051(9)Mg0.52(6)Zn0.038(5)Na0.68(3)K0.013(2)Li0.025(1)O27.32F0.18(4)(OH)3.5(2)
  • Refined Formula: Al6.80B3F0.18Fe1.73H3.54K0.01Li0.02Mg0.50Mn0.05Na0.68O30.82Si5.84Ti0.03Zn0.04
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.19 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_1231864

  • 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