Inorganic Solid Phases

(Si5.96Al0.04)(Al8.12Cu0.01Li0.87)(Ca0.01Na0.63)(BO3)3O18(OH)3.54F0.46 (Na0.68Li0.94Ca0.13Cu0.27Al7.79Si6[BO3]3O18.79[OH]2.30F0.91) Crystal Structure

General Information

  • Phase Label(s): Na0.68Li0.94Ca0.13Cu0.27Al7.79Si6[BO3]3O18.79[OH]2.30F0.91
  • 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; Bruker AXS KAPPA APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (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; absolute structure determined, least-squares refinement on F2; 95 variables; 2172 reflections; F > 4σ(F), R = 0.0154; wR = 0.0370
  • Sample Detail(s): fluor-elbaite sample from Mozambique, electron microprobe analysis; (Si5.96Al0.04)(Al8.12Cu0.01Li0.87)(Ca0.01Na0.63)(BO3)3O18(OH)3.54F0.46, single crystal (determination of cell and structural parameters)

Substance Summary

  • Standard Formula: Na0.63Li0.87Ca0.01Cu0.01Al8.16Si5.96[BO3]3O18.86[OH]2.68F0.46
  • Alphabetic Formula: Al8.16[BO3]3Ca0.01Cu0.01F0.46[OH]2.68Li0.87Na0.63O18.86Si5.96
  • Published Formula: (Si5.96Al0.04)(Al8.12Cu0.01Li0.87)(Ca0.01Na0.63)(BO3)3O18(OH)3.54F0.46
  • Refined Formula: Al7.87B3F0.41H3.59Li1.13Na0.62O30.59Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.05 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_1237928

  • 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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