Inorganic Solid Phases

NaV3(Cr4Mg2)(Si6O18)(BO3)3(OH)3O (Na0.95Mg1.95V3.58Cr1.88Al1.64Si5.95[BO3]3O18.95[OH]2.91F0.14) Crystal Structure

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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(2) 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; 94 variables; 2106 reflections; I > 2σ(I), R = 0.0113; wR = 0.0307
  • Sample Detail(s): vanadio-oxy-chromium-dravite sample from Russia, Lake Baikal, Slyudyanka, Pereval quarry, electron microprobe analysis; Si5.95(4)B3.00Al1.64(4)Cr3+1.85(5)V3+3.55(5)Fe3+0.06(2)Mg1.95(6)Na0.89(2)K0.06(1)F0.14(6)[OH]2.91O27.95, single crystal (determination of cell parameters), single crystal, 0.10×0.12×0.18 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.95Mg1.95V3.58Cr1.88Al1.64Si5.95[BO3]3O18.95[OH]2.91F0.14
  • Alphabetic Formula: Al1.64[BO3]3Cr1.88F0.14Mg1.95Na0.95O18.95[OH]2.91Si5.95V3.58
  • Published Formula: NaV3(Cr4Mg2)(Si6O18)(BO3)3(OH)3O
  • Refined Formula: B3Cr2.62H3Mg3.38NaO31Si6V2.92
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.28 Mg·m−3
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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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1235319

  • 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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