Inorganic Solid Phases

(Na0.9Ca0.03)(Al1.23Fe0.91Li0.85)(Al5.94Fe0.06)(Si6O18)(BO3)3((OH)3F0.62O0.34) (Na0.70Li1.22Ca0.08Fe0.45Al7.34Si6[BO3]3O18[OH]3.33F0.67) Crystal Structure

General Information

  • Phase Label(s): Na0.70Li1.22Ca0.08Fe0.45Al7.34Si6[BO3]3O18[OH]3.33F0.67
  • 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; Nicolet R3 (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, full-matrix least-squares refinement; F > 4σ(F), R = 0.0308; wR = 0.0359
  • Sample Detail(s): elbaite sample from Pamirs, energy-dispersive X-ray analysis; composition determined as K0.01Na0.90Li0.85Ca0.03Mn0.01Fe0.97Al7.17Si6[BO3]3O18.34[OH]3.04F0.62, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.91Li0.85Ca0.03Fe0.98Al7.17Si6[BO3]3O18.34[OH]3.04F0.62
  • Alphabetic Formula: Al7.17[BO3]3Ca0.03F0.62Fe0.98Li0.85Na0.91O18.34[OH]3.04Si6
  • Published Formula: (Na0.9Ca0.03)(Al1.23Fe0.91Li0.85)(Al5.94Fe0.06)(Si6O18)(BO3)3((OH)3F0.62O0.34)
  • Refined Formula: Al7.02B3Ca0.03F0.57Fe0.93H3.43Li1.05Na0.90O30.43Si6
  • Wyckoff Sequence: 160,c5b7a2
  • Z Formula Units: 3
  • Density: ρ = 3.12 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_1122203

  • 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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