Inorganic Solid Phases

Si5.93(5)Ti4+0.143(4)B3.00Al6.34(6)Cr3+0.007(1)V3+0.036(4)Fe2+0.30(4)Mn2+0.010(5)Mg2.23(2)Zn0.006(6)Ca0.187(3)Na0.59(1)K0.013(2)O27.55F0.05(2)(OH)3.4(2) (Na0.71Ca0.1Mg2.11Ti0.03Fe0.48Al6.5Si5.88[BO3]3O18.4[OH]3.6) Crystal Structure

General Information

  • Phase Label(s): Na0.71Ca0.1Mg2.11Ti0.03Fe0.48Al6.5Si5.88[BO3]3O18.4[OH]3.6
  • 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
  • Interpretation Detail(s): positions of non-H atoms determined, full-matrix least-squares refinement; 1696 reflections; I > 2σ(I), R = 0.0211
  • Sample Detail(s): tourmaline group sample from Russia, Lake Baikal, electron microprobe analysis, Mössbauer spectroscopy; Si5.93(5)Ti4+0.143(4)B3.00Al6.34(6)Cr3+0.007(1)V3+0.036(4)Fe2+0.30(4)Mn2+0.010(5)Mg2.23(2)Zn0.006(6)Ca0.187(3)Na0.59(1)K0.013(2)O27.55F0.05(2)[OH]3.4(2), single crystal (determination of cell parameters), single crystal, 0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.59Ca0.2Mg2.23Ti0.15Fe0.38Al6.34Si5.93[BO3]3O18.55[OH]3.45
  • Alphabetic Formula: Al6.34[BO3]3Ca0.2Fe0.38Mg2.23Na0.59O18.55[OH]3.45Si5.93Ti0.15
  • Published Formula: Si5.93(5)Ti4+0.143(4)B3.00Al6.34(6)Cr3+0.007(1)V3+0.036(4)Fe2+0.30(4)Mn2+0.010(5)Mg2.23(2)Zn0.006(6)Ca0.187(3)Na0.59(1)K0.013(2)O27.55F0.05(2)(OH)3.4(2)
  • Refined Formula: Al6.30B3Ca0.19Cr0.01F0.05Fe0.34H3.44K0.01Mg2.21Mn0.01Na0.59O30.95Si5.94Ti0.14V0.03Zn0.01
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.07 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_1231868

  • 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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