Inorganic Solid Phases

(Na0.64Ca0.290.06K0.01)(Mg1.28Fe3+0.81Al0.54Fe2+0.34Mn0.02Ti0.01)(Al4.74Mg0.96Fe2+0.26Fe3+0.04)B3Si6O27(OH)3O0.38(OH)0.54F0.08 (Na0.55Ca0.35Mg2.43Fe1.10Al5.47Si6[BO3]3O18.37[OH]3.19F0.44) Crystal Structure

General Information

  • Phase Label(s): Na0.55Ca0.35Mg2.43Fe1.10Al5.47Si6[BO3]3O18.37[OH]3.19F0.44
  • 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): automatic diffractometer (determination of cell parameters), automatic diffractometer; Siemens P4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 296 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H and part of H atoms determined; absolute structure determined, full-matrix least-squares refinement; 1711 reflections; I > 2σ(I), R = 0.0226; wR = 0.0501
  • Sample Detail(s): tourmaline group sample from Sweden, Stockholm archipelago, Utö, electron microprobe analysis, Mössbauer spectroscopy; Si6.00(5)Ti4+0.009(3)B3.00Al5.30(4)Fe3+0.85(3)Fe2+0.59(2)Mn2+0.023(4)Mg2.24(2)Ca0.286(8)Na0.64(2)K0.014(2)O27.38F0.08(2)[OH]3.54, single crystal (determination of cell parameters), single crystal, 0.11×0.12×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.65Ca0.29Mg2.24Fe1.49Al5.28Si6[BO3]3O18.38[OH]3.54F0.08
  • Alphabetic Formula: Al5.28[BO3]3Ca0.29F0.08Fe1.49Mg2.24Na0.65O18.38[OH]3.54Si6
  • Published Formula: (Na0.64Ca0.290.06K0.01)(Mg1.28Fe3+0.81Al0.54Fe2+0.34Mn0.02Ti0.01)(Al4.74Mg0.96Fe2+0.26Fe3+0.04)B3Si6O27(OH)3O0.38(OH)0.54F0.08
  • Refined Formula: Al5.28B3Ca0.29F0.08Fe1.45H3.54K0.01Mg2.24Mn0.02Na0.64O30.92Si6Ti0.01
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.13 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_1221451

  • 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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