Inorganic Solid Phases

NaFe2+3Al6Si6O18(BO3)3(OH)3F (NaFe3Al6Si6[BO3]3O18[OH]3F) Crystal Structure

General Information

  • Phase Label(s): NaFe3Al6Si6[BO3]3O18[OH]3F
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): fluor-schorl
  • 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 APEX (determination of structural parameters), X-rays, Mo Kα (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 on F2; 96 variables; 1986 reflections; F > 4σ(F), R = 0.0220; wR = 0.0524
  • Sample Detail(s): fluor-schorl sample from Germany, Saxony, Erzgebirge, Zschorlau, electron microprobe analysis, Mössbauer spectroscopy; (Si5.77Al0.22B0.01)B3.00(Al6.50Fe2+2.10Fe3+0.09Mn2+0.02Mg0.12Li0.02Zn0.01Ti0.03)(Na0.66Ca0.01K0.010.32)O26.80[OH]3.76F0.44, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: NaFe3Al6Si6[BO3]3O18[OH]3F
  • Alphabetic Formula: Al6[BO3]3FFe3NaO18[OH]3Si6
  • Published Formula: NaFe2+3Al6Si6O18(BO3)3(OH)3F
  • Refined Formula: Al6.86B3F0.50Fe2.15H3.50Na0.68O30.50Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.31 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_1242167

  • 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

    Citation copied