Inorganic Solid Phases

NaV3(Al4Mg2)(Si6O18)(BO3)3(OH)3O (Na0.4Ca0.4Mg2V1.1Cr0.2Al5.9Si5.6[BO3]3O19[OH]3) Crystal Structure

General Information

  • Phase Label(s): Na0.4Ca0.4Mg2V1.1Cr0.2Al5.9Si5.6[BO3]3O19[OH]3
  • 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 (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
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 94 variables; 1763 reflections; I > 2σ(I), R = 0.0161; wR = 0.0366
  • Sample Detail(s): vanadio-oxy-dravite sample from Russia, Lake Baikal, Slyudyanka, Pereval quarry, electron microprobe analysis; (Na0.70Ca0.230.05K0.02)(V3+1.39Mg1.16Al0.35Fe3+0.04Ti4+0.04Fe2+0.02)(Al3.74Mg1.28V3+0.78Cr3+0.20)(Si6.00O18)(BO3)3(OH)3[O0.74(OH)0.26], single crystal (determination of cell parameters), single crystal, 0.10×0.16×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.72Ca0.23Mg2.44V2.27Cr0.2Al4.09Si6[BO3]3O18.74[OH]3.26
  • Alphabetic Formula: Al4.09[BO3]3Ca0.23Cr0.2Mg2.44Na0.72O18.74[OH]3.26Si6V2.27
  • Published Formula: NaV3(Al4Mg2)(Si6O18)(BO3)3(OH)3O
  • Refined Formula: Al4.17B3Ca0.21Cr0.18H3Mg2.39Na0.79O31Si6V2.26
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.14 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_1235037

  • 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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