Inorganic Solid Phases

(Na0.93Ca0.02)(Li1.14Al1.02Mn0.36Fe0.47Ti0.01)Al6(Si6O18)(BO3)3((OH)3.29F0.71) (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]3F
  • 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): hydroxide, borate, silicate, fluoride
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, full-matrix least-squares refinement; F > 4σ(F), R = 0.0417; wR = 0.0405
  • Sample Detail(s): elbaite sample from Pamirs, energy-dispersive X-ray analysis; composition determined as Na0.93Li1.14Ca0.02Ti0.01Mn0.36Fe0.47Al7.02Si6[BO3]3O18[OH]3.29F0.71, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.95Li1.14Mn0.36Fe0.48Al7.02Si6[BO3]3O18[OH]3.29F0.71
  • Alphabetic Formula: Al7.02[BO3]3F0.71Fe0.48Li1.14Mn0.36Na0.95O18[OH]3.29Si6
  • Published Formula: (Na0.93Ca0.02)(Li1.14Al1.02Mn0.36Fe0.47Ti0.01)Al6(Si6O18)(BO3)3((OH)3.29F0.71)
  • Refined Formula: Al7.02B3F0.60Fe0.48H3.40Li1.14Mn0.36NaO30.40Si6
  • Wyckoff Sequence: 160,c5b7a2
  • 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]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1122204

  • 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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