Inorganic Solid Phases

Ca5(BO3)3F (Ca5[BO3]3F) Crystal Structure

Get Access CIF Download help (pdf)

General Information

  • Phase Label(s): Ca5[BO3]3F
  • Structure Class(es): –
  • Classification by Properties: nonmetal
  • Mineral Name(s): –
  • Pearson Symbol: mS36
  • Space Group: 8
  • Phase Prototype: Ca5[BO3]3F
  • Measurement Detail(s): automatic diffractometer; 14 (determination of cell parameters), automatic diffractometer; Nicolet P3 (determination of structural parameters), X-rays, Mo Kα; λ = 0.071069 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es): –
  • Compound Class(es): orthoborate, fluoride
  • Interpretation Detail(s): complete structure determined, block-diagonal least-squares refinement; 662 reflections; I > 3σ(I), R = 0.042; wR = 0.044
  • Sample Detail(s): sample prepared from Ca3[BO3]2, CaF2, single crystal (determination of cell parameters), single crystal, 0.08×0.18×0.22 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Ca5[BO3]3F
  • Alphabetic Formula: [BO3]3Ca5F
  • Published Formula: Ca5(BO3)3F
  • Refined Formula: B3Ca5FO9
  • Wyckoff Sequence: 8,b7a4
  • Z Formula Units: 2
  • Density: ρ = 2.90 Mg·m−3
View 3D Interactive Structure

Cite this page

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_1402168

  • 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

    Download this citation

    Citation copied