Inorganic Solid Phases

(Na0.43Ca0.390.16)(Mg1.71Al1.11Cr0.18)(Al4.92Mg1.02Ti0.06)(Si5.88Al0.12O18)(BO3)3(OH)3.57O0.43 (Na0.43Ca0.39Mg2.73Ti0.06Cr0.18Al6.15Si5.88[BO3]3O18.42[OH]3.58) Crystal Structure

General Information

  • Phase Label(s): Na0.43Ca0.39Mg2.73Ti0.06Cr0.18Al6.15Si5.88[BO3]3O18.42[OH]3.58
  • 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; Bruker AXS APEX 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 and part of H atoms determined, least-squares refinement; 900 reflections; F > 4σ(F), R = 0.019; wR = 0.018
  • Sample Detail(s): tourmaline group sample from Tanzania, Umba Vally, energy-dispersive X-ray analysis; (Na0.43Ca0.390.16)(Mg1.71Al1.11Cr0.18)(Al4.92Mg1.02Ti0.06)(Si5.88Al0.12O18)(BO3)3(OH)3.57O0.43, single crystal (determination of cell parameters), single crystal, 0.4×0.5×0.6 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.43Ca0.39Mg2.73Ti0.06Cr0.18Al6.15Si5.88[BO3]3O18.42[OH]3.58
  • Alphabetic Formula: Al6.15[BO3]3Ca0.39Cr0.18Mg2.73Na0.43O18.42[OH]3.58Si5.88Ti0.06
  • Published Formula: (Na0.43Ca0.390.16)(Mg1.71Al1.11Cr0.18)(Al4.92Mg1.02Ti0.06)(Si5.88Al0.12O18)(BO3)3(OH)3.57O0.43
  • Refined Formula: Al6.15B3Ca0.39Cr0.18H3.57Mg2.70Na0.45O31Si5.88Ti0.09
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.05 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_1235407

  • 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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