Inorganic Solid Phases

(Na0.480.51Ca0.01)(Al2.02Li0.71Mn2+0.030.24)Al6(BO3)3(Si5.69Al0.17B0.14)O18(OH)3[F0.26(OH)0.70O0.04] (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
  • 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, silicate, fluoride
  • Interpretation Detail(s): complete structure determined; absolute structure determined, least-squares refinement; 96 variables; 1642 reflections, R = 0.0163; wR = 0.0417
  • Sample Detail(s): tourmaline group sample from Germany, Saxony, Wolkenburg, electron microprobe analysis, energy-dispersive X-ray analysis; (Na0.480.51Ca0.01)(Al2.02Li0.71Mn2+0.030.24)Al6[BO3]3(Si5.69Al0.17B0.14)O18[OH]3[F0.26[OH]0.70O0.04], single crystal (determination of cell parameters), single crystal, 0.15×0.18×0.23 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.5Li0.71Ca0.01Mn0.03Al8.19Si5.69B0.14[BO3]3O18.04[OH]3.7F0.26
  • Alphabetic Formula: Al8.19B0.14[BO3]3Ca0.01F0.26Li0.71Mn0.03Na0.5O18.04[OH]3.7Si5.69
  • Published Formula: (Na0.480.51Ca0.01)(Al2.02Li0.71Mn2+0.030.24)Al6(BO3)3(Si5.69Al0.17B0.14)O18(OH)3[F0.26(OH)0.70O0.04]
  • Refined Formula: Al8.08B3.16F0.28H3Li0.92Na0.59O30.72Si5.84
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.03 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_1223537

  • 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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