The material structure described by CaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form a mixture of face, corner, and edge-sharing CaF12 cuboctahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.195
_cell_length_b   4.195
_cell_length_c   4.195
_cell_angle_alpha   126.161
_cell_angle_beta   126.161
_cell_angle_gamma   79.624
_symmetry_Int_Tables_number   1
_cell_volume   46.506
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  F  F1  1  0.750  0.250  0.500  1.0
  F  F2  1  0.250  0.750  0.500  1.0
  F  F3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by CaF3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Ca(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form a mixture of face, corner, and edge-sharing CaF12 cuboctahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Ca(1) atoms to form a mixture of corner and edge-sharing FCa4 tetrahedra. In the second F site, F(2) is bonded in a square co-planar geometry to four equivalent Ca(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.195
_cell_length_b   4.195
_cell_length_c   4.195
_cell_angle_alpha   126.161
_cell_angle_beta   126.161
_cell_angle_gamma   79.624
_symmetry_Int_Tables_number   1
_cell_volume   46.506
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  F  F1  1  0.750  0.250  0.500  1.0
  F  F2  1  0.250  0.750  0.500  1.0
  F  F3  1  0.500  0.500  0.000  1.0
[/CIF]
.