Inorganic Solid Phases

LiBa12(BO3)7F4 (LiBa12[BO3]7F4, T = 301 K) Crystal Structure

General Information

  • Phase Label(s): LiBa12[BO3]7F4
  • Structure Class(es):
  • Classification by Properties:
  • Mineral Name(s):
  • Pearson Symbol: tI216
  • Space Group: 140
  • Phase Prototype: LiBa12[BO3]7F4
  • Measurement Detail(s): automatic diffractometer; 6045 (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 = 301 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, fluoride
  • Interpretation Detail(s): complete structure determined, full-matrix least-squares refinement; 75 variables; 852 reflections; I > 2σ(I), R = 0.0346; wR = 0.0764
  • Sample Detail(s): sample prepared from BaCO3, BaF2, H3BO3, Li2CO3, inductive coupled plasma method; Ba/Li/B ratio 12/1.06/6.36, single crystal (determination of cell parameters), single crystal, 0.04×0.10×0.12 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: LiBa12[BO3]7F4
  • Alphabetic Formula: [BO3]7Ba12F4Li
  • Published Formula: LiBa12(BO3)7F4
  • Refined Formula: B7Ba12F4LiO21
  • Wyckoff Sequence: 140,m3l2k2h3gf3
  • Z Formula Units: 4
  • Density: ρ = 5.15 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_1640839

  • 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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