Inorganic Solid Phases

Si5.89(6)Ti4+0.027(1)B3.00Al7.11(7)Cr3+0.001(2)V3+0.002(1)Fe3+0.143(4)Fe2+1.16(3)Mn2+0.051(6)Mg0.611(7)Zn0.012(8)Ca0.010(1)Na0.45(1)K0.006(2)O27.46F0.04(3)(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; 1682 reflections; I > 2σ(I), R = 0.0151
  • Sample Detail(s): tourmaline group sample from Australia, New South Wales, Cooma, electron microprobe analysis, Mössbauer spectroscopy; Si5.89(6)Ti4+0.027(1)B3.00Al7.11(7)Cr3+0.001(2)V3+0.002(1)Fe3+0.143(4)Fe2+1.16(3)Mn2+0.051(6)Mg0.611(7)Zn0.012(8)Ca0.010(1)Na0.45(1)K0.006(2)O27.46F0.04(3)[OH]3.5(2), single crystal (determination of cell parameters), single crystal, 0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.45Mg0.61Mn0.05Fe1.32Al7.11Si5.89[BO3]3O18.46[OH]3.5F0.04
  • Alphabetic Formula: Al7.11[BO3]3F0.04Fe1.32Mg0.61Mn0.05Na0.45O18.46[OH]3.5Si5.89
  • Published Formula: Si5.89(6)Ti4+0.027(1)B3.00Al7.11(7)Cr3+0.001(2)V3+0.002(1)Fe3+0.143(4)Fe2+1.16(3)Mn2+0.051(6)Mg0.611(7)Zn0.012(8)Ca0.010(1)Na0.45(1)K0.006(2)O27.46F0.04(3)(OH)3.5(2)
  • Refined Formula: Al6.98B3Ca0.01F0.04Fe1.36H3.40K0.01Mg0.62Mn0.05Na0.45O30.96Si5.95Ti0.03V0Zn0.01
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.14 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_1231859

  • 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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