Inorganic Solid Phases

(Na0.52Ca0.22)(Al1.65Li1.28Mn0.06Ti0.01)Al6.00(Si6O18)(BO3)3((OH)3.20F0.45O0.35) (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; Nicolet R3 (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 and part of H atoms determined, full-matrix least-squares refinement; F > 4σ(F), R = 0.0294; wR = 0.0302
  • Sample Detail(s): elbaite sample from Pamirs, energy-dispersive X-ray analysis; composition detected as (Na0.68Ca0.220.10)(Li1.56Al1.44)(Al5.82Mn0.18)[Si6O18][BO3]3[OH]3[OH0.64F0.36], single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.68Li1.56Ca0.22Mn0.18Al7.26Si6[BO3]3O18[OH]3.64F0.36
  • Alphabetic Formula: Al7.26[BO3]3Ca0.22F0.36Li1.56Mn0.18Na0.68O18[OH]3.64Si6
  • Published Formula: (Na0.52Ca0.22)(Al1.65Li1.28Mn0.06Ti0.01)Al6.00(Si6O18)(BO3)3((OH)3.20F0.45O0.35)
  • Refined Formula: Al7.26B3Ca0.22F0.36H3.64Li1.56Mn0.18Na0.68O30.64Si6
  • Wyckoff Sequence: 160,c5b7a2
  • Z Formula Units: 3
  • Density: ρ = 3.05 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_1122202

  • 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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