Inorganic Solid Phases

(Na,Ca,K,☐)3(Mg,Mn,Fe2+,Fe3+,Cr,Ti,Al)3(Al5.09Mg0.91)(BO3)3Si6O18(O,OH)4 (K0.01Na0.8Mg2.2Ti0.03Fe0.6Al6Si6[BO3]3O20[OH]2) Crystal Structure

General Information

  • Phase Label(s): K0.01Na0.8Mg2.2Ti0.03Fe0.6Al6Si6[BO3]3O20[OH]2
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): schorl
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18[OH]3F
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, 1136 reflections, R = 0.0200; wR = 0.0234
  • Sample Detail(s): dravite sample from Kenya, Narok District, Osarara, electron microprobe analysis; 37.19 wt.% SiO2, 31.53 wt.% Al2O3, 4.43 wt.% Fe2O3, 9.07 wt.% MgO, 2.57 wt.% Na2O, 10.78 wt.% B2O3 et al., single crystal (determination of cell parameters), single crystal, 0.23 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: K0.01Na0.8Mg2.2Ti0.03Fe0.6Al6Si6[BO3]3O20[OH]2
  • Alphabetic Formula: Al6[BO3]3Fe0.6K0.01Mg2.2Na0.8O20[OH]2Si6Ti0.03
  • Published Formula: (Na,Ca,K,☐)3(Mg,Mn,Fe2+,Fe3+,Cr,Ti,Al)3(Al5.09Mg0.91)(BO3)3Si6O18(O,OH)4
  • Refined Formula: Al6.12B3Fe0.60H2K0.03Mg2.25Na0.97O31Si6Ti0.03
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.04 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_1617027

  • 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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