Inorganic Solid Phases

Na(Fe2+2Al)Al6Si6O18(BO3)3(OH)3O (Na0.91MgTi0.11Fe1.23Al6.72Si5.96[BO3]3O18.81[OH]3.09F0.1) Crystal Structure

General Information

  • Phase Label(s): Na0.91MgTi0.11Fe1.23Al6.72Si5.96[BO3]3O18.81[OH]3.09F0.1
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): oxy-schorl
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer; 2936 (determination of cell parameters), automatic diffractometer; KM-4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (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, least-squares refinement; 96 variables; 1285 reflections; I > 2σ(I), R = 0.0191; wR = 0.0398
  • Sample Detail(s): oxy-schorl sample from Czech Republic, Central Bohemian Region, Kutna Hora (Kuttenberg), Pribyslavice, electron microprobe analysis, Mössbauer spectroscopy; (Na0.586Ca0.017K0.0060.391)(Fe2+1.879Mn0.015Al1.013Ti0.093)(Al5.732Mg0.190Fe3+0.078)(Si5.944Al0.056)O18[BO3]3[OH]3(O0.579F0.307[OH]0.115), single crystal (determination of cell parameters), single crystal, 0.10×0.10×0.30 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.64Mg0.19Ti0.09Fe1.98Al6.8Si5.94[BO3]3O18.58[OH]3.11F0.31
  • Alphabetic Formula: Al6.8[BO3]3F0.31Fe1.98Mg0.19Na0.64O18.58[OH]3.11Si5.94Ti0.09
  • Published Formula: Na(Fe2+2Al)Al6Si6O18(BO3)3(OH)3O
  • Refined Formula: Al6.98B3F0.31Fe2.02H3Na0.68O30.69Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.20 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]

Powder Pattern

published defraction line
d [Å]
computed diffraction line for Cu Kα
d [nm]
intensity
I [1]
h [1]
k [1]
l [1]
Radiation
Remark

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1230597

  • 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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