Inorganic Solid Phases

(Na0.53Ca0.090.38)(Al2.00Li0.90Mn2+0.09Fe2+0.01)Al6(BO3)3[Si5.61B0.39]O18(OH)3[(OH)0.6O0.4] (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]3F
  • 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 = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined; absolute structure determined, least-squares refinement; 94 variables; 3241 reflections; F > 4σ(F), R = 0.0170; wR = 0.0395
  • Sample Detail(s): tourmaline group sample from Madagascar (Malagasy Republic), Manjaka, electron microprobe analysis; (Na0.53Ca0.090.38)(Al2.00Li0.90Mn2+0.09Fe2+0.01)Al6[BO3]3[Si5.61B0.39]O18[OH]3([OH]0.6O0.4), single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.53Li0.9Ca0.08Mn0.09Fe0.01Al8Si5.61B0.39[BO3]3O18.4[OH]3.6
  • Alphabetic Formula: Al8B0.39[BO3]3Ca0.08Fe0.01Li0.9Mn0.09Na0.53O18.4[OH]3.6Si5.61
  • Published Formula: (Na0.53Ca0.090.38)(Al2.00Li0.90Mn2+0.09Fe2+0.01)Al6(BO3)3[Si5.61B0.39]O18(OH)3[(OH)0.6O0.4]
  • Refined Formula: Al8.28B3.39H3.60Li0.72Na0.71O31Si5.61
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.06 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_1221653

  • 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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