Inorganic Solid Phases

(Na0.78Ca0.100.12)(Mg1.37Al1.11Fe2+0.44Fe3+0.03Ti0.05V0.01)(Al5.07Mg0.93)B3Si6.00O27(OH)3(O0.38(OH)0.57F0.05) (Na0.8Ca0.1Mg2.3Fe0.54Al6.2Si6[BO3]3O18.38[OH]3.62) Crystal Structure

General Information

  • Phase Label(s): Na0.8Ca0.1Mg2.3Fe0.54Al6.2Si6[BO3]3O18.38[OH]3.62
  • 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
  • Interpretation Detail(s): positions of non-H and part of H atoms determined; absolute structure determined, least-squares refinement; 1589 reflections, R = 0.0214; wR = 0.0541
  • Sample Detail(s): tourmaline group sample from Egypt, Wadi Sikait, electron microprobe analysis, Mössbauer spectroscopy; Si6.04(6)Ti4+0.05(1)B3.00Al6.16(6)V3+0.01(0)Fe3+0.03(1)Fe2+0.44(2)Mg2.27(4)Ca0.10(2)Na0.78(3)F0.05(2)[OH]3.58(16) on basis of 31 [O,OH,F], twinned crystal (determination of cell parameters), twinned crystal, 0.3×0.4×0.6 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.8Ca0.1Mg2.3Fe0.54Al6.2Si6[BO3]3O18.38[OH]3.62
  • Alphabetic Formula: Al6.2[BO3]3Ca0.1Fe0.54Mg2.3Na0.8O18.38[OH]3.62Si6
  • Published Formula: (Na0.78Ca0.100.12)(Mg1.37Al1.11Fe2+0.44Fe3+0.03Ti0.05V0.01)(Al5.07Mg0.93)B3Si6.00O27(OH)3(O0.38(OH)0.57F0.05)
  • Refined Formula: Al6.18B3Ca0.10F0.05Fe0.48H3.57Mg2.28Na0.78O30.95Si6Ti0.05V0.01
  • 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_1224844

  • 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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