Inorganic Solid Phases

(Ca0.50Na0.34)(Al1.55Li1.15Fe0.05Mn0.02)Al6(Si5.73B0.27)O18(BO3)3(OH)3.00[F0.56(OH)0.44] (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 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX (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, least-squares refinement; 98 variables; 1094 reflections, R = 0.0147
  • Sample Detail(s): tourmaline group sample from Madagascar (Malagasy Republic), Anjanabonoina, electron microprobe analysis, spectroscopy; 36.63 wt.% SiO2, 12.09 wt.% B2O3, 40.92 wt.% Al2O3, 0.35 wt.% FeO, 0.14 wt.% MnO, 2.98 wt.% CaO, 1.82 wt.% Li2O, 1.13 wt.% Na2O, 1.13 wt.% F, 3.29 wt.% H2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.34Li1.15Ca0.50Fe0.05Al7.57Si5.73B0.27[BO3]3O18[OH]3.44F0.56
  • Alphabetic Formula: Al7.57B0.27[BO3]3Ca0.50F0.56Fe0.05Li1.15Na0.34O18[OH]3.44Si5.73
  • Published Formula: (Ca0.50Na0.34)(Al1.55Li1.15Fe0.05Mn0.02)Al6(Si5.73B0.27)O18(BO3)3(OH)3.00[F0.56(OH)0.44]
  • Refined Formula: Al7.55B3.27Ca0.50F0.56Fe0.05H3.44Li1.15Mn0.02Na0.34O30.44Si5.73
  • Wyckoff Sequence: 160,c5b6a2
  • 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_1212824

  • 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