Inorganic Solid Phases

NaFe3B3Al6Si6O30F (Na0.8Fe2.3Al6.3Si6[BO3]3O18[OH]3.2F0.8) Crystal Structure

General Information

  • Phase Label(s): Na0.8Fe2.3Al6.3Si6[BO3]3O18[OH]3.2F0.8
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): schorl
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • Measurement Detail(s): automatic diffractometer; U.S.A. New York, Brookhaven National Laboratory, HFBR, H1A (determination of structural parameters), X-rays (determination of cell parameters), neutrons; λ = 0.1047 nm (determination of structural parameters), T = 295 K (determination of structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 391 reflections, R = 0.034; wR = 0.056
  • Sample Detail(s): buergerite sample from (U.S.A. Washington D.C., Smithsonian Institution), chemical analysis; (Na2.49K0.05Ca0.39)(M6.30Al2.65)B9.00(Al16.32M1.57)(Si17.20B0.80)(O88.53OH1.39F0.08)F3.00, M= Fe, Ti, Mg, Mn, single crystal (determination of cell parameters), single crystal, 6.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: H0.25NaFe3Al6Si6[BO3]3O21F
  • Alphabetic Formula: Al6[BO3]3FFe3H0.25NaO21Si6
  • Published Formula: NaFe3B3Al6Si6O30F
  • Refined Formula: Al6.37B3FFe2.63H0.25NaO30Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.35 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1615523

  • 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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