Inorganic Solid Phases

(Na0.540.45Ca0.01)(Al1.90Li0.97Mn2+0.03Fe2+0.010.09)Al6(BO3)3(Si5.82B0.18)O18(OH)3[F0.37(OH)0.51O0.12] (Na0.55Li0.97Mn0.04Al7.9Si5.82B0.18[BO3]3O18.12[OH]3.51F0.37) Crystal Structure

General Information

  • Phase Label(s): Na0.55Li0.97Mn0.04Al7.9Si5.82B0.18[BO3]3O18.12[OH]3.51F0.37
  • 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; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα (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, least-squares refinement; 96 variables; 1640 reflections, R = 0.0150; wR = 0.0391
  • Sample Detail(s): tourmaline group sample from Germany, Saxony, Wolkenburg, electron microprobe analysis, energy-dispersive X-ray analysis; (Na0.540.45Ca0.01)(Al1.90Li0.97Mn2+0.03Fe2+0.010.09)Al6[BO3]3(Si5.82B0.18)O18[OH]3[F0.37[OH]0.51O0.12], single crystal (determination of cell parameters), single crystal, 0.17×0.22×0.25 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.55Li0.97Mn0.04Al7.9Si5.82B0.18[BO3]3O18.12[OH]3.51F0.37
  • Alphabetic Formula: Al7.9B0.18[BO3]3F0.37Li0.97Mn0.04Na0.55O18.12[OH]3.51Si5.82
  • Published Formula: (Na0.540.45Ca0.01)(Al1.90Li0.97Mn2+0.03Fe2+0.010.09)Al6(BO3)3(Si5.82B0.18)O18(OH)3[F0.37(OH)0.51O0.12]
  • Refined Formula: Al7.91B3.14F0.29H3Li1.09Na0.55O30.71Si5.86
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.02 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_1223536

  • 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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