Inorganic Solid Phases

(Na0.400Ca0.2940.306)(Al2.424Li0.3570.219)(Al5.9160.084)B3.00(Si4.854B1.062Al0.084)6.00O27[F0.06(OH)3.31O0.63] (Na0.5Li1.3Ca0.2Al7.8Si5.7B0.2[BO3]3O18[OH]3.5F0.5) Crystal Structure

General Information

  • Phase Label(s): Na0.5Li1.3Ca0.2Al7.8Si5.7B0.2[BO3]3O18[OH]3.5F0.5
  • 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; Enraf-Nonius CAD4 (determination of structural parameters), X-rays (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, borate, silicate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 104 variables; 869 reflections; I > 3σ(I), R = 0.014; wR = 0.017
  • Sample Detail(s): olenite sample from Austria, Styria, Koralpe, Stoffhutte, electron microprobe analysis, secondary ion mass spectrometry; 46.53 wt.% Al2O3, 31.43 wt.% SiO2, 16.20 wt.% B2O3, 3.25 wt.% H2O, 1.74 wt.% CaO, 1.33 wt.% Na2O, 0.56 wt.% Li2O, 0.12 wt.% F, 0.08 wt.% ZnO, 0.05 wt.% FeO, etc., single crystal (determination of cell parameters), single crystal, 0.170 mm diameter (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.4Li0.4Ca0.3Al8.5Si4.8B1.1[BO3]3O18.6[OH]3.3F0.1
  • Alphabetic Formula: Al8.5B1.1[BO3]3Ca0.3F0.1Li0.4Na0.4O18.6[OH]3.3Si4.8
  • Published Formula: (Na0.400Ca0.2940.306)(Al2.424Li0.3570.219)(Al5.9160.084)B3.00(Si4.854B1.062Al0.084)6.00O27[F0.06(OH)3.31O0.63]
  • Refined Formula: Al8.29B3.87H3Na0.93O31Si5.13
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.07 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
B [nm2]
Type
Computed
Beq [nm2]

Anisotropic

Site
β11 [nm2]
β22 [nm2]
β33 [nm2]
2β12 [nm2]
2β13 [nm2]
2β23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1818952

  • 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

    Citation copied