Inorganic Solid Phases

(Na0.64Ca0.060.30)(Mg1.39Cr0.74Al0.72Fe2+0.15)(Al4.76Mg1.19Fe3+0.03Ti0.02)(Si6O18)(BO3)3(OH)3(O0.67(OH)0.33) (Na0.66Ca0.14Mg2.19Cr0.84Fe0.06Al6.06Si5.85[BO3]3O18.54[OH]3.46) Crystal Structure

General Information

  • Phase Label(s): Na0.66Ca0.14Mg2.19Cr0.84Fe0.06Al6.06Si5.85[BO3]3O18.54[OH]3.46
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): 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; STOE IPDS II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): positions of non-H atoms determined, least-squares refinement; 522 reflections; F > 4σ(F), R = 0.024; wR = 0.027
  • Sample Detail(s): tourmaline group sample from Russia, Urals, Kamenka River, energy-dispersive X-ray analysis; (Na0.64Ca0.060.30)(Mg1.39Cr0.74Al0.72Fe2+0.15)(Al4.76Mg1.19Fe3+0.03Ti0.02)(Si6O18)(BO3)3(OH)3(O0.67(OH)0.33), single crystal (determination of cell parameters), single crystal, 0.1×0.1×0.2 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.64Ca0.06Mg2.58Cr0.74Fe0.2Al5.48Si6[BO3]3O18.03[OH]3.97
  • Alphabetic Formula: Al5.48[BO3]3Ca0.06Cr0.74Fe0.2Mg2.58Na0.64O18.03[OH]3.97Si6
  • Published Formula: (Na0.64Ca0.060.30)(Mg1.39Cr0.74Al0.72Fe2+0.15)(Al4.76Mg1.19Fe3+0.03Ti0.02)(Si6O18)(BO3)3(OH)3(O0.67(OH)0.33)
  • Refined Formula: Al5.70B3Ca0.06Cr0.72Fe0.18H3.67Mg2.52Na0.64O31Si5.88
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.08 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1235404

  • 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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