Inorganic Solid Phases

Si5.92(5)Ti4+0.026(3)B3.00Al5.23(6)Cr3+0.17(1)V3+0.84(3)Fe2+0.007(4)Mn2+0.002(2)Mg2.80(4)Zn0.013(8)Ca0.412(8)Na0.477(8)K0.015(3)O27.49F0.31(5)(OH)3.2(2) (Na0.49Ca0.41Mg2.8V1.07Al5.23Si5.92[BO3]3O18.49[OH]3.2F0.31) Crystal Structure

General Information

  • Phase Label(s): Na0.49Ca0.41Mg2.8V1.07Al5.23Si5.92[BO3]3O18.49[OH]3.2F0.31
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): vanadio-oxy-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; 1706 reflections; I > 2σ(I), R = 0.0229
  • Sample Detail(s): tourmaline group sample from Russia, Lake Baikal, Olkhon, electron microprobe analysis, Mössbauer spectroscopy; Si5.92(5)Ti4+0.026(3)B3.00Al5.23(6)Cr3+0.17(1)V3+0.84(3)Fe2+0.007(4)Mn2+0.002(2)Mg2.80(4)Zn0.013(8)Ca0.412(8)Na0.477(8)K0.015(3)O27.49F0.31(5)[OH]3.2(2), single crystal (determination of cell parameters), single crystal, 0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.49Ca0.41Mg2.8V1.07Al5.23Si5.92[BO3]3O18.49[OH]3.2F0.31
  • Alphabetic Formula: Al5.23[BO3]3Ca0.41F0.31Mg2.8Na0.49O18.49[OH]3.2Si5.92V1.07
  • Published Formula: Si5.92(5)Ti4+0.026(3)B3.00Al5.23(6)Cr3+0.17(1)V3+0.84(3)Fe2+0.007(4)Mn2+0.002(2)Mg2.80(4)Zn0.013(8)Ca0.412(8)Na0.477(8)K0.015(3)O27.49F0.31(5)(OH)3.2(2)
  • Refined Formula: Al5.25B3Ca0.41Cr0.17F0.31Fe0.01H3.25K0.01Mg2.78Mn0Na0.48O30.69Si5.91Ti0.03V0.83Zn0.02
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.09 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_1231862

  • 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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