Inorganic Solid Phases

Li-bearing tourmaline (Na0.61Mg0.22Ti0.12Fe1.84Al6.98Si5.65[BO3]3O18[OH]3.74F0.26) Crystal Structure

General Information

  • Phase Label(s): Na0.61Mg0.22Ti0.12Fe1.84Al6.98Si5.65[BO3]3O18[OH]3.74F0.26
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): schorl
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18([OH]0.75F0.25)4
  • 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): positions of non-H and part of H atoms determined; absolute structure determined, least-squares refinement; 95 variables, R = 0.0130; wR = 0.0358
  • Sample Detail(s): tourmaline group sample from Austria, Lower Austria, Moldanubian nappes, Maigen, electron microprobe analysis; (Si5.65Al0.35)B2.97(Al6.63Mn2+0.11Fe2+1.48Fe3+0.25Mg0.19Zn0.04Ti4+0.12Li0.03)(Ca0.01Na0.61K0.010.37)O27[OH]3.74F0.26, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.61Mg0.22Ti0.12Fe1.84Al6.98Si5.65[BO3]3O18[OH]3.74F0.26
  • Alphabetic Formula: Al6.98[BO3]3F0.26Fe1.84Mg0.22Na0.61O18[OH]3.74Si5.65Ti0.12
  • Published Formula: Li-bearing tourmaline
  • Refined Formula: Al7.03B3Fe1.97H4Na0.62O31Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.18 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1229463

  • 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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