Inorganic Solid Phases

(Si5.898B0.048Al0.054)Al6(Al1.035Ti0.081Fe3+0.035Fe2+0.669Mn2+0.025Zn0.010Li1.144)(Na0.906Ca0.057)O18(BO3)3(OH)3.289F0.706 (NaLi1.1Ti0.08Fe0.74Al7.1Si5.9B0.05[BO3]3O18[OH]3.3F0.7) Crystal Structure

General Information

  • Phase Label(s): NaLi1.1Ti0.08Fe0.74Al7.1Si5.9B0.05[BO3]3O18[OH]3.3F0.7
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): elbaite
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18[OH]3F
  • 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, borate, silicate, fluoride
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement, R = 0.0326; wR = 0.0751
  • Sample Detail(s): elbaite sample from Myanmar (Burma), Mogok, Momeik, electron microprobe analysis; (Si5.898B0.048Al0.054)Al6(Al1.035Ti0.081Fe3+0.035Fe2+0.669Mn2+0.025Zn0.010Li1.144)(Na0.906Ca0.057)O18[BO3]3[OH]3.289F0.706, single crystal (determination of cell parameters), single crystal, 0.15 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaLi1.1Ti0.08Fe0.74Al7.1Si5.9B0.05[BO3]3O18[OH]3.3F0.7
  • Alphabetic Formula: Al7.1B0.05[BO3]3F0.7Fe0.74Li1.1NaO18[OH]3.3Si5.9Ti0.08
  • Published Formula: (Si5.898B0.048Al0.054)Al6(Al1.035Ti0.081Fe3+0.035Fe2+0.669Mn2+0.025Zn0.010Li1.144)(Na0.906Ca0.057)O18(BO3)3(OH)3.289F0.706
  • Refined Formula: Al7.09B3.05Ca0.06F0.71Fe0.70H3.29Li1.15Mn0.02Na0.91O30.29Si5.90Ti0.08Zn0.01
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.10 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_1226514

  • 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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