Inorganic Solid Phases

(Na0.90Ca0.030.07)(Al1.50Li0.75[Cu,Zn]0.54Mn0.18Fe0.03)(Al5.85[Cu,Zn]0.15)(Si5.65Al0.32)O18(BO3)3[(OH)3.82F0.18] (NaLi0.8Cu0.44Zn0.27Al7.7Si5.67[BO3]3O18[OH]4) Crystal Structure

General Information

  • Phase Label(s): NaLi0.8Cu0.44Zn0.27Al7.7Si5.67[BO3]3O18[OH]4
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): elbaite
  • Pearson Symbol: hR159
  • Space Group: 160
  • Phase Prototype: Na(Li0.5Al0.5)3Al6Si6[BO3]3O18[OH]3F
  • Measurement Detail(s): automatic diffractometer; 25 (determination of cell parameters), automatic diffractometer; Bruker AXS APEX II (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement; 94 variables; 890 reflections; F > 4σ(F), R = 0.022; wR = 0.025
  • Sample Detail(s): elbaite sample from Brazil, Paraiba, electron microprobe analysis; Na0.87Ca0.03(Si5.93Al0.07)(Al7.03Cu0.44Fe2+0.03Zn0.27Mn3+0.17Li1.05)[BO3]3O18[OH]3.78F0.22, single crystal (determination of cell parameters), single crystal, 0.05×0.10×0.10 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: NaLi0.8Cu0.44Zn0.27Al7.7Si5.67[BO3]3O18[OH]4
  • Alphabetic Formula: Al7.7[BO3]3Cu0.44Li0.8NaO18[OH]4Si5.67Zn0.27
  • Published Formula: (Na0.90Ca0.030.07)(Al1.50Li0.75[Cu,Zn]0.54Mn0.18Fe0.03)(Al5.85[Cu,Zn]0.15)(Si5.65Al0.32)O18(BO3)3[(OH)3.82F0.18]
  • Refined Formula: Al7.65B3Ca0.03Cu0.42F0.06Fe0.03H3.80Li0.75Mn0.18Na0.90O30.80Si5.70Zn0.27
  • 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]

Anisotropic

Site
U11 [nm2]
U22 [nm2]
U33 [nm2]
U12 [nm2]
U13 [nm2]
U23 [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1231440

  • 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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