Inorganic Solid Phases

BaFCl (BaClF, p = 5.46 GPa) Crystal Structure

General Information

  • Phase Label(s): BaClF
  • Structure Class(es):
  • Classification by Properties: nonmetal
  • Mineral Name(s): zhangpeishanite
  • Pearson Symbol: tP6
  • Space Group: 129
  • Phase Prototype: PbClF
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Philips PW1100 (determination of structural parameters), X-rays, Mo Kα (determination of cell and structural parameters), p = 5.46 GPa (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): chloride, fluoride
  • Interpretation Detail(s): complete structure determined; pressure dependence studied, least-squares refinement; I > 3σ(I)
  • Sample Detail(s): sample prepared from BaF2, BaCl2, single crystal (determination of cell parameters), single crystal, 0.060×0.100×0.100 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: BaClF
  • Alphabetic Formula: BaClF
  • Published Formula: BaFCl
  • Refined Formula: BaClF
  • Wyckoff Sequence: 129,c2a
  • Z Formula Units: 2
  • Density: ρ = 5.03 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
B [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1614265

  • 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

    Citation copied