Inorganic Solid Phases

(Na0.830.15K0.02)(Al1.34Fe3+0.58Mg1.03Fe2+0.03Ti0.02)(Al4.95Mg1.03Fe3+0.02)[(Si5.98Al0.02)O18](BO3)3(OH)3O0.76(OH)0.24 (K0.02Na0.83Mg2.06Ti0.02Fe0.63Al6.31Si5.98[BO3]3O18.76[OH]3.24, T = 10 K) Crystal Structure

General Information

  • Phase Label(s): K0.02Na0.83Mg2.06Ti0.02Fe0.63Al6.31Si5.98[BO3]3O18.76[OH]3.24
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): 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; France, Grenoble, Institut Laue-Langevin ILL, VIVALDI (determination of structural parameters), neutrons, time-of-flight (determination of cell and structural parameters), T = 10 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 104 variables; 2203 reflections; I > 2σ(I), R = 0.0462; wR = 0.0825
  • Sample Detail(s): oxy-dravite sample from Kenya, Narok District, Osarara, single crystal (determination of cell parameters), single crystal, 1.2×2.5×4.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.02Na0.83Mg2.06Ti0.02Fe0.63Al6.31Si5.98[BO3]3O18.76[OH]3.24
  • Alphabetic Formula: Al6.31[BO3]3Fe0.63K0.02Mg2.06Na0.83O18.76[OH]3.24Si5.98Ti0.02
  • Published Formula: (Na0.830.15K0.02)(Al1.34Fe3+0.58Mg1.03Fe2+0.03Ti0.02)(Al4.95Mg1.03Fe3+0.02)[(Si5.98Al0.02)O18](BO3)3(OH)3O0.76(OH)0.24
  • Refined Formula: Al6.54B3Fe0.60H3.17Mg1.86Na0.87O31Si6
  • 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

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_1235371

  • 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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