Inorganic Solid Phases

(Na0.640Ca0.090K0.0060.264)(Al0.415Fe2+0.084Mn2+0.034Mg0.005Ti4+0.003Li0.458)3Al6(BO3)3Si6O18{(OH)0.750[F0.179(O,OH)0.071]}4 (Na0.70Li1.22Ca0.08Fe0.45Al7.34Si6[BO3]3O18[OH]3.33F0.67) Crystal Structure

General Information

  • Phase Label(s): Na0.70Li1.22Ca0.08Fe0.45Al7.34Si6[BO3]3O18[OH]3.33F0.67
  • 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; 16 (determination of cell parameters), automatic diffractometer; Rigaku AFC7S (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): complete structure determined; refinement techniques compared, least-squares refinement; 179 variables, R = 0.0221; wR = 0.0276
  • Sample Detail(s): elbaite sample from Afghanistan, Laghman Province, electron microprobe analysis; (Na0.640Ca0.090K0.0060.264)(Al0.415Fe2+0.084Mn2+0.034Mg0.005Ti4+0.003Li0.458)3Al6[BO3]3Si6O18([OH]0.750[F0.179[O,OH]0.071])4, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.646Li1.374Ca0.09Fe0.363Al7.26Si6[BO3]3O18[OH]3F0.714
  • Alphabetic Formula: Al7.26[BO3]3Ca0.09F0.714Fe0.363Li1.374Na0.646O18[OH]3Si6
  • Published Formula: (Na0.640Ca0.090K0.0060.264)(Al0.415Fe2+0.084Mn2+0.034Mg0.005Ti4+0.003Li0.458)3Al6(BO3)3Si6O18{(OH)0.750[F0.179(O,OH)0.071]}4
  • Refined Formula: Al7.26B3Ca0.09F0.71Fe0.36H3Li1.38Na0.65O30Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.02 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

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
β12 [nm2]
β13 [nm2]
β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1819087

  • 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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