Inorganic Solid Phases

(Na0.77Ca0.03)(Al1.23Mn1.14Li0.48Fe0.02Ti0.01)Al6(Si5.83Al0.17)B3O27[(OH)3.33F0.48O0.19] (Na0.8Li0.5Mn1.2Al7.3Si6[BO3]3O18.6[OH]3.4) Crystal Structure

General Information

  • Phase Label(s): Na0.8Li0.5Mn1.2Al7.3Si6[BO3]3O18.6[OH]3.4
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): tsilaisite
  • 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
  • Interpretation Detail(s): complete structure determined, least-squares refinement; 92 variables; I > 4σ(I), R = 0.025
  • Sample Detail(s): tourmaline group sample from Austria, Lower Austria, Bohemian massif, Eibenstein an der Thaya, electron microprobe analysis; 35.59 wt.% SiO2, 0.05 wt.% TiO2, 10.62 wt.% B2O3, 38.39 wt.% Al2O3, 0.14 wt.% FeO, 8.23 wt.% MnO, 0.01 wt.% MgO, 0.18 wt.% CaO, 0.73 wt.% Li2O, 0.02 wt.% ZnO, 2.43 wt.% Na2O, 0.02 wt.% K2O, 0.93 wt.% F, 3.05 wt.% H2O, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.8Li0.5Mn1.2Al7.3Si6[BO3]3O18.6[OH]3.4
  • Alphabetic Formula: Al7.3[BO3]3Li0.5Mn1.2Na0.8O18.6[OH]3.4Si6
  • Published Formula: (Na0.77Ca0.03)(Al1.23Mn1.14Li0.48Fe0.02Ti0.01)Al6(Si5.83Al0.17)B3O27[(OH)3.33F0.48O0.19]
  • Refined Formula: Al7.29B3H3Li0.51Mn1.20Na0.84O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.13 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_1213326

  • 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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