Inorganic Solid Phases

(Na0.74K0.01Ca0.05)(Li0.99Mn0.82Fe0.01Al1.14Ti0.04)(BO3)3Si5.94Al6.06O18(OH)3.44F0.56 (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; 25 (determination of cell parameters), automatic diffractometer; Nicolet R3m (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): positions of non-H atoms determined, full-matrix least-squares refinement; 1113 reflections; F > 5σ(F), R = 0.0233; wR = 0.0373
  • Sample Detail(s): elbaite sample from Zambia (Northern Rhodesia), electron microprobe analysis; (Na0.74K0.01Ca0.05)(Li0.99Mn0.82Fe0.01Al1.14Ti0.04)[BO3]3Si5.94Al6.06O18[OH]3.44F0.56, single crystal (determination of cell parameters), single crystal, 0.36 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.75Li0.99Ca0.05Mn0.83Al7.24Si5.94[BO3]3O18[OH]3.44F0.56
  • Alphabetic Formula: Al7.24[BO3]3Ca0.05F0.56Li0.99Mn0.83Na0.75O18[OH]3.44Si5.94
  • Published Formula: (Na0.74K0.01Ca0.05)(Li0.99Mn0.82Fe0.01Al1.14Ti0.04)(BO3)3Si5.94Al6.06O18(OH)3.44F0.56
  • Refined Formula: Al7.23B3Ca0.05F0.56H3.44Li0.99Mn0.84Na0.75O30.44Si5.94
  • 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
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_1014148

  • 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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