Inorganic Solid Phases

Ba6.704Ca0.296F12Cl1.664Br0.336 (Ba6.69Ca0.31Br0.91Cl1.09F12, T = 300 K) Crystal Structure

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General Information

  • Phase Label(s): Ba6.69Ca0.31Br0.91Cl1.09F12
  • Structure Class(es): –
  • Classification by Properties: –
  • Mineral Name(s): –
  • Pearson Symbol: hP30
  • Space Group: 176
  • Phase Prototype: Ba6.7Ca0.3Cl2F12
  • Measurement Detail(s): automatic diffractometer; Enraf-Nonius CAD4 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of structural parameters), T = 300 K (determination of structural parameters)
  • Phase Class(es): –
  • Compound Class(es): bromide, chloride, fluoride
  • Interpretation Detail(s): complete structure determined; composition dependence studied, least-squares refinement; 28 variables; 1572 reflections; I > 3σ(I), R = 0.021; wR = 0.025
  • Sample Detail(s): sample prepared from BaF2, CaF2, single crystal, 0.012×0.05×0.05 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ba6.704Ca0.296Br0.336Cl1.664F12
  • Alphabetic Formula: Ba6.704Br0.336Ca0.296Cl1.664F12
  • Published Formula: Ba6.704Ca0.296F12Cl1.664Br0.336
  • Refined Formula: Ba6.70Br0.34Ca0.30Cl1.66F12
  • Wyckoff Sequence: 176,h4cba
  • Z Formula Units: 1
  • Density: ρ = 5.09 Mg·m−3
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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_1905766

  • 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)

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