Inorganic Solid Phases

Si5.95Ti0.04B3.00Al1.85Cr3+4.78V3+0.14Mg2.23Na0.98K0.02F0.32(OH)2.92O27.76 (Na0.95Mg1.95V3.58Cr1.88Al1.64Si5.95[BO3]3O18.95[OH]2.91F0.14) Crystal Structure

General Information

  • Phase Label(s): Na0.95Mg1.95V3.58Cr1.88Al1.64Si5.95[BO3]3O18.95[OH]2.91F0.14
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): vanadio-oxy-chromium-dravite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Bruker AXS KAPPA APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate, fluoride
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 1416 reflections, R = 0.0129; wR = 0.0280
  • Sample Detail(s): oxy-chromium-dravite sample from Russia, Lake Baikal, Slyudyanka, electron microprobe analysis; Si5.95Ti0.04B3.00Al1.85Cr3+4.78V3+0.14Mg2.23Na0.98K0.02F0.32(OH)2.92O27.76, single crystal (determination of cell parameters), single crystal, 0.11×0.18×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.99Mg2.23V0.14Cr4.78Al1.85Si6[BO3]3O18.76[OH]2.92F0.32
  • Alphabetic Formula: Al1.85[BO3]3Cr4.78F0.32Mg2.23Na0.99O18.76[OH]2.92Si6V0.14
  • Published Formula: Si5.95Ti0.04B3.00Al1.85Cr3+4.78V3+0.14Mg2.23Na0.98K0.02F0.32(OH)2.92O27.76
  • Refined Formula: B3Cr5.09H3Mg3.91NaO31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.30 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

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1237127

  • 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

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