Inorganic Solid Phases

(0.5Na0.4Ca0.1)(Mg1.1Al1.0Fe2+0.8Fe3+0.1)(Al5.7Fe3+0.3)(Si5.9Al0.1O18)(BO3)3(OH)3[O0.6(OH)0.3F0.1] (Na0.4Ca0.1Mg1.1Fe1.2Al6.8Si5.9[BO3]3O18.6[OH]3.3F0.1) Crystal Structure

General Information

  • Phase Label(s): Na0.4Ca0.1Mg1.1Fe1.2Al6.8Si5.9[BO3]3O18.6[OH]3.3F0.1
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): magnesio-foitite
  • 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 KAPPA 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, fluoride
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 97 variables; 2127 reflections; F > 4σ(F), R = 0.0291; wR = 0.0589
  • Sample Detail(s): magnesio-foitite sample from Slovakia, Slovak Ore Mountains, Tisovec, electron microprobe analysis; (0.5Na0.4Ca0.1)(Mg1.1Al1.0Fe2+0.8Fe3+0.1)(Al5.7Fe3+0.3)(Si5.9Al0.1O18)(BO3)3(OH)3[O0.6(OH)0.3F0.1], single crystal (determination of cell parameters), single crystal, 0.07×0.07×0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.4Ca0.1Mg1.1Fe1.2Al6.8Si5.9[BO3]3O18.6[OH]3.3F0.1
  • Alphabetic Formula: Al6.8[BO3]3Ca0.1F0.1Fe1.2Mg1.1Na0.4O18.6[OH]3.3Si5.9
  • Published Formula: (0.5Na0.4Ca0.1)(Mg1.1Al1.0Fe2+0.8Fe3+0.1)(Al5.7Fe3+0.3)(Si5.9Al0.1O18)(BO3)3(OH)3[O0.6(OH)0.3F0.1]
  • Refined Formula: Al5.72B3F0.17Fe1.33H3Mg1.94Na0.57O30.83Si6
  • 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_1239907

  • 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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