Inorganic Solid Phases

Al-elbaite (Na0.875LiCa0.125Mn0.096Fe0.096Al7.808Si6[BO3]3O18[OH]4) Crystal Structure

General Information

  • Phase Label(s): Na0.875LiCa0.125Mn0.096Fe0.096Al7.808Si6[BO3]3O18[OH]4
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): elbaite
  • 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; Syntex P21 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 1404 reflections; F > 4σ(F), R = 0.028
  • Sample Detail(s): elbaite sample from Russia, north west, sample prepared from elbaite, (Na0.46K0.01Ca0.080.45)(Al2.18Li0.53Mn0.22Fe3+0.02Ti0.005)Al6.00B2.96Si6.09O27(O1.47[OH]2.44F0.09), single crystal (determination of cell parameters), single crystal, 0.21×0.28×0.28 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.47Li0.54Ca0.08Mn0.22Fe0.02Al8.22Si6[BO3]3O19.33[OH]2.67
  • Alphabetic Formula: Al8.22[BO3]3Ca0.08Fe0.02Li0.54Mn0.22Na0.47O19.33[OH]2.67Si6
  • Published Formula: Al-elbaite
  • Refined Formula: Al8.22B3Ca0.08Fe0.03H2.67K0.01Li0.54Mn0.21Na0.46O31Si6
  • 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1602086

  • 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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