Inorganic Solid Phases

Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F (Na0.8Li0.7Mn0.09Fe0.91Al7.2Si6[BO3]3O18.1[OH]3.2F0.7) Crystal Structure

General Information

  • Phase Label(s): Na0.8Li0.7Mn0.09Fe0.91Al7.2Si6[BO3]3O18.1[OH]3.2F0.7
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): fluor-elbaite
  • Pearson Symbol: hR165
  • Space Group: 160
  • Phase Prototype: Na0.7Li1.4Ca0.1Fe0.4Al7.3Si6[BO3]3O18[OH]3.8F0.2
  • 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), 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, full-matrix least-squares refinement on F2; 93 variables; 2254 reflections; I > 2σ(I), R = 0.0184; wR = 0.0438
  • Sample Detail(s): fluor-elbaite sample from Brazil, Minas Gerais, Cruzeiro, electron microprobe analysis; Si6.02(5)B3.0(1)Al7.15(6)Fe2+0.46(1)Mn2+0.28(1)Zn0.03(1)Ca0.06(1)Na0.78(2)K0.012(4)Li1.02(6)F0.76(5)[OH]3.24O27, single crystal (determination of cell parameters), single crystal, 0.30×0.32×0.33 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaLi1.07Mn0.28Fe0.46Al7.15Si6[BO3]3O18[OH]3.24F0.76
  • Alphabetic Formula: Al7.15[BO3]3F0.76Fe0.46Li1.07Mn0.28NaO18[OH]3.24Si6
  • Published Formula: Na(Li1.5Al1.5)Al6(Si6O18)(BO3)3(OH)3F
  • Refined Formula: Al6B3FFe1.31H3Li1.69Na0.93O30Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.09 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_1230502

  • 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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