Inorganic Solid Phases

(Na0.73Ca0.060.21)(Al1.24Li1.02Fe0.41Mn0.18Mg0.07)Al6Si6O18(BO3)3(OH)3[(OH)0.46F0.54] (Na0.88Li0.51Mn0.86Fe0.06Al7.60Si5.74B3.02O27[OH]3.37F0.54) Crystal Structure

General Information

  • Phase Label(s): Na0.88Li0.51Mn0.86Fe0.06Al7.60Si5.74B3.02O27[OH]3.37F0.54
  • 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; Oxford Diffraction Xcalibur (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), T = 298 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): hydroxide, borate, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 96 variables; 1620 reflections; F > 4σ(F), R = 0.0245
  • Sample Detail(s): elbaite sample from Brazil, Minas Gerais, Sao Jose da Safira, Pederneira mine, electron microprobe analysis; (Na0.73Ca0.060.21)(Al1.24Li1.02Fe0.41Mn0.18Mg0.07)Al6Si6O18[BO3]3[OH]3([OH]0.46F0.54), single crystal (determination of cell parameters), single crystal, 0.09×0.18×0.20 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.9Li1.16Mn0.2Fe0.41Al7.24Si6[BO3]3O18[OH]3.46F0.54
  • Alphabetic Formula: Al7.24[BO3]3F0.54Fe0.41Li1.16Mn0.2Na0.9O18[OH]3.46Si6
  • Published Formula: (Na0.73Ca0.060.21)(Al1.24Li1.02Fe0.41Mn0.18Mg0.07)Al6Si6O18(BO3)3(OH)3[(OH)0.46F0.54]
  • Refined Formula: Al8.43B3H3Na0.75O31Si6
  • 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1229610

  • 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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