Inorganic Solid Phases

(Na0.78Ca0.090.13)(Mg1.37Al1.13Fe2+0.39Fe3+0.05Ti0.05V0.01)(Al5.02Mg0.98)B3Si6.00O27(OH)3(O0.45(OH)0.49F0.06) (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; Bruker AXS SMART (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 298(2) 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, least-squares refinement; 1690 reflections, R = 0.0231; wR = 0.0599
  • Sample Detail(s): tourmaline group sample from Egypt, Wadi Umm Sleimat, electron microprobe analysis, Mössbauer spectroscopy; Si6.07(5)Ti4+0.05(1)B3.00Al6.19(5)V3+0.01(0)Fe3+0.04(1)Fe2+0.35(2)Mg2.28(4)Ca0.09(2)Na0.78(4)F0.06(2)[OH]3.49(15) on basis of 31 [O,OH,F], twinned crystal (determination of cell parameters), twinned crystal, 0.2×0.3×0.3 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.8Ca0.1Mg2.4Fe0.48Al6.2Si6[BO3]3O18.45[OH]3.49F0.06
  • Alphabetic Formula: Al6.2[BO3]3Ca0.1F0.06Fe0.48Mg2.4Na0.8O18.45[OH]3.49Si6
  • Published Formula: (Na0.78Ca0.090.13)(Mg1.37Al1.13Fe2+0.39Fe3+0.05Ti0.05V0.01)(Al5.02Mg0.98)B3Si6.00O27(OH)3(O0.45(OH)0.49F0.06)
  • Refined Formula: Al6.18B3Ca0.09F0.06Fe0.45H3.49Mg2.31Na0.78O30.94Si6Ti0.05V0.01
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.06 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_1224845

  • 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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