Inorganic Solid Phases

(Ca0.41Na0.1)(Al1.62Li1.09Mn2+0.04Fe2+0.02)Al6(Si5.69B0.31)O18(BO3)3(OH)3.00[F0.51(OH)0.49] (Na0.57Li1.26Ca0.14Mn0.29Al7.61Si6[BO3]3O18.50[OH]2.87F0.63) Crystal Structure

General Information

  • Phase Label(s): Na0.57Li1.26Ca0.14Mn0.29Al7.61Si6[BO3]3O18.50[OH]2.87F0.63
  • 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, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 98 variables; 1097 reflections, R = 0.0129
  • Sample Detail(s): tourmaline group sample from Madagascar (Malagasy Republic), Anjanabonoina, electron microprobe analysis, spectroscopy; 36.38 wt.% SiO2, 12.29 wt.% B2O3, 41.38 wt.% Al2O3, 0.18 wt.% FeO, 0.31 wt.% MnO, 2.44 wt.% CaO, 1.73 wt.% Li2O, 1.35 wt.% Na2O, 1.03 wt.% F, 3.35 wt.% H2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.1Li1.1Ca0.4Mn0.1Al7.7Si5.7B0.3[BO3]3O18[OH]3.5F0.5
  • Alphabetic Formula: Al7.7B0.3[BO3]3Ca0.4F0.5Li1.1Mn0.1Na0.1O18[OH]3.5Si5.7
  • Published Formula: (Ca0.41Na0.1)(Al1.62Li1.09Mn2+0.04Fe2+0.02)Al6(Si5.69B0.31)O18(BO3)3(OH)3.00[F0.51(OH)0.49]
  • Refined Formula: Al7.62B3.31Ca0.41F0.51Fe0.02H3.49Li1.09Mn0.04Na0.10O30.49Si5.69
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.04 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_1212825

  • 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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