Inorganic Solid Phases

(Na0.650.29Ca0.06)(Al1.64Li1.12Mn2+0.10Fe2+0.020.12)Al6(BO3)3(Si5.90B0.10)O18(OH)3[F0.72(OH)0.18O0.10] (Na0.57Li1.26Ca0.14Mn0.29Al7.61Si6[BO3]3O18.50[OH]2.87F0.63) Crystal Structure

General Information

  • Phase Label(s): Na0.57Li1.26Ca0.14Mn0.29Al7.61Si6[BO3]3O18.50[OH]2.87F0.63
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): elbaite/fluor-elbaite
  • 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; Nonius KAPPA (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; absolute structure determined, least-squares refinement; 96 variables; 1647 reflections, R = 0.0145; wR = 0.0391
  • Sample Detail(s): tourmaline group sample from Germany, Saxony, Wolkenburg, electron microprobe analysis, energy-dispersive X-ray analysis; (Na0.650.29Ca0.06)(Al1.64Li1.12Mn2+0.10Fe2+0.020.12)Al6[BO3]3(Si5.90B0.10)O18[OH]3[F0.72[OH]0.18O0.10], single crystal (determination of cell parameters), single crystal, 0.12×0.12×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.7Li1.12Ca0.06Mn0.12Al7.64Si6[BO3]3O18.1[OH]3.18F0.72
  • Alphabetic Formula: Al7.64[BO3]3Ca0.06F0.72Li1.12Mn0.12Na0.7O18.1[OH]3.18Si6
  • Published Formula: (Na0.650.29Ca0.06)(Al1.64Li1.12Mn2+0.10Fe2+0.020.12)Al6(BO3)3(Si5.90B0.10)O18(OH)3[F0.72(OH)0.18O0.10]
  • Refined Formula: Al7.74B3.08F0.78H3Li1.26Na0.74O30.22Si5.92
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.04 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_1223535

  • 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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