The material structure described by CoF3 crystallizes in the trigonal P321 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Co site, Co(2) is bonded to six equivalent F(1) atoms to form distorted corner-sharing CoF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_CoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.116
_cell_length_c   6.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   153.858
_cell_formula_units_Z   3
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
  Co  Co0  1  0.667  0.333  0.662  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  Co  Co2  1  0.333  0.667  0.338  1.0
  F  F3  1  0.328  0.063  0.823  1.0
  F  F4  1  0.672  0.736  0.177  1.0
  F  F5  1  0.736  0.672  0.823  1.0
  F  F6  1  0.385  0.385  0.500  1.0
  F  F7  1  0.264  0.937  0.177  1.0
  F  F8  1  0.000  0.615  0.500  1.0
  F  F9  1  0.937  0.264  0.823  1.0
  F  F10  1  0.615  0.000  0.500  1.0
  F  F11  1  0.063  0.328  0.177  1.0
[/CIF]
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The material structure described by CoF3 crystallizes in the trigonal P321 space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Co site, Co(2) is bonded to six equivalent F(1) atoms to form distorted corner-sharing CoF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Co(1) and one Co(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_CoF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.116
_cell_length_c   6.789
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   153.858
_cell_formula_units_Z   3
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
  Co  Co0  1  0.667  0.333  0.662  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  Co  Co2  1  0.333  0.667  0.338  1.0
  F  F3  1  0.328  0.063  0.823  1.0
  F  F4  1  0.672  0.736  0.177  1.0
  F  F5  1  0.736  0.672  0.823  1.0
  F  F6  1  0.385  0.385  0.500  1.0
  F  F7  1  0.264  0.937  0.177  1.0
  F  F8  1  0.000  0.615  0.500  1.0
  F  F9  1  0.937  0.264  0.823  1.0
  F  F10  1  0.615  0.000  0.500  1.0
  F  F11  1  0.063  0.328  0.177  1.0
[/CIF]
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