Inorganic Solid Phases

Si5.88(5)Ti4+0.054(2)B3.00Al6.15(5)Cr3+0.018(1)V3+0.008(3)Fe3+0.281(8)Fe2+0.57(2)Mn2+0.003(3)Mg2.02(2)Zn0.010(6)Ca0.257(3)Na0.558(9)K0.002(2)O27.37F0.13(3)(OH)3.5(2) (Na0.55Ca0.35Mg2.43Fe1.10Al5.47Si6[BO3]3O18.37[OH]3.19F0.44) Crystal Structure

General Information

  • Phase Label(s): Na0.55Ca0.35Mg2.43Fe1.10Al5.47Si6[BO3]3O18.37[OH]3.19F0.44
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): dravite
  • 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; 1698 reflections; I > 2σ(I), R = 0.0214
  • Sample Detail(s): tourmaline group sample from U.S.A. Connecticut, Haddam, electron microprobe analysis, Mössbauer spectroscopy; Si5.88(5)Ti4+0.054(2)B3.00Al6.15(5)Cr3+0.018(1)V3+0.008(3)Fe3+0.281(8)Fe2+0.57(2)Mn2+0.003(3)Mg2.02(2)Zn0.010(6)Ca0.257(3)Na0.558(9)K0.002(2)O27.37F0.13(3)[OH]3.5(2), single crystal (determination of cell parameters), single crystal, 0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.6Ca0.3Mg2.02Fe0.92Al6.15Si5.88[BO3]3O18.37[OH]3.5F0.13
  • Alphabetic Formula: Al6.15[BO3]3Ca0.3F0.13Fe0.92Mg2.02Na0.6O18.37[OH]3.5Si5.88
  • Published Formula: Si5.88(5)Ti4+0.054(2)B3.00Al6.15(5)Cr3+0.018(1)V3+0.008(3)Fe3+0.281(8)Fe2+0.57(2)Mn2+0.003(3)Mg2.02(2)Zn0.010(6)Ca0.257(3)Na0.558(9)K0.002(2)O27.37F0.13(3)(OH)3.5(2)
  • Refined Formula: Al6.19B3Ca0.26Cr0.02F0.13Fe0.85H3.47K0Mg2.01Mn0Na0.56O30.87Si5.86Ti0.05V0.01Zn0.01
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.11 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_1231855

  • 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