Inorganic Solid Phases

(Na0.63K0.02Ca0.27)(Mg2.51Al6.35Ti0.06V0.02Fe0.01)(Al0.23B2.80Si5.97)[(OH)3.72O27.28] (Na0.5Ca0.5Mg3Al6Si6[BO3]3O18[OH]4) Crystal Structure

General Information

  • Phase Label(s): Na0.5Ca0.5Mg3Al6Si6[BO3]3O18[OH]4
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): dravite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18[OH]3F
  • Measurement Detail(s): Guinier film (determination of cell parameters), diffractometer; Siemens AED (determination of structural parameters), X-rays, Fe Kα1 (determination of cell parameters), X-rays, Mo Kα (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 1241 reflections, R = 0.038
  • Sample Detail(s): tourmaline group sample from Tanzania, Gerevi Hills, Dravit, sample prepared from tourmaline, electron microprobe analysis, spectroscopy; (Na0.63K0.02Ca0.27)(Mg2.51Al6.35Ti0.06V0.02Fe0.01)(Al0.23B2.80Si5.97)([OH]3.72O27.28), powder (determination of cell parameters), single crystal, 0.1×0.3×0.4 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.63Ca0.27Mg2.51Al6.60Si5.97[BO3]2.80O18.88[OH]3.72
  • Alphabetic Formula: Al6.60[BO3]2.80Ca0.27Mg2.51Na0.63O18.88[OH]3.72Si5.97
  • Published Formula: (Na0.63K0.02Ca0.27)(Mg2.51Al6.35Ti0.06V0.02Fe0.01)(Al0.23B2.80Si5.97)[(OH)3.72O27.28]
  • Refined Formula: Al6.37B3Ca0.30Mg2.63Na0.70O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.03 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

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_1720300

  • 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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