Inorganic Solid Phases

NaMn3Al6(Si6O18)(BO3)3(OH)3F (Na0.78Li0.996Ti0.08Mn0.495Al7.432Si5.618B0.382[BO3]3O18[OH]3.897F0.113) Crystal Structure

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General Information

  • Phase Label(s): Na0.78Li0.996Ti0.08Mn0.495Al7.432Si5.618B0.382[BO3]3O18[OH]3.897F0.113
  • Structure Class(es): tourmaline family
  • Classification by Properties: –
  • Mineral Name(s): elbaite/tsilaisite
  • 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 KAPPA APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthoborate, hydroxide, borate, silicate, fluoride
  • Interpretation Detail(s): complete structure determined; absolute structure determined, full-matrix least-squares refinement on F2; 1746 reflections, R = 0.0166; wR = 0.0393
  • Sample Detail(s): fluor-tsilaisite sample from Italy, Elba Island, San Piero in Campo, Grotta d'Oggi, electron microprobe analysis; (Na0.690.29Ca0.02)(Mn2+1.29Al1.21Li0.56Ti0.03)Al6(Si5.98Al0.03)B2.92O27(OH)3[F0.39(OH)0.25O0.36], single crystal (determination of cell parameters), single crystal, 0.20×0.22×0.26 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.7Li0.56Ti0.03Mn1.29Al7.24Si5.98[BO3]2.92O18.6[OH]3.25F0.39
  • Alphabetic Formula: Al7.24[BO3]2.92F0.39Li0.56Mn1.29Na0.7O18.6[OH]3.25Si5.98Ti0.03
  • Published Formula: NaMn3Al6(Si6O18)(BO3)3(OH)3F
  • Refined Formula: Al7.06B3Ca0.01F0.35Fe0.03H3K0Li0.31Mn1.63Na0.61O30.65Si5.94Ti0.04
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.12 Mg·m−3
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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_1237129

  • 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)

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