The material described by CeF3 crystallizes in the hexagonal P6_322 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms. In the second Ce site, Ce(1) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to four Ce(1,1) atoms to form distorted FCe4 tetrahedra that share corners with three equivalent F(3)Ce6 octahedra, corners with nineteen equivalent F(1)Ce4 tetrahedra,  an edgeedge with one F(3)Ce6 octahedra, edges with three equivalent F(1)Ce4 tetrahedra,  a faceface with one F(3)Ce6 octahedra, and  a faceface with one F(1)Ce4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-64°. In the second F site, F(2) is bonded in a trigonal planar geometry to three Ce(1,1) atoms. In the third F site, F(3) is bonded to six Ce(1,1) atoms to form FCe6 octahedra that share corners with eighteen equivalent F(1)Ce4 tetrahedra, edges with six equivalent F(1)Ce4 tetrahedra, faces with two equivalent F(3)Ce6 octahedra, and faces with six equivalent F(1)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_CeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.178
_cell_length_b   7.178
_cell_length_c   7.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   317.283
_cell_formula_units_Z   6
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
  Ce  Ce0  1  0.326  0.326  0.000  1.0
  Ce  Ce1  1  0.000  0.326  0.500  1.0
  Ce  Ce2  1  0.326  0.000  0.500  1.0
  Ce  Ce3  1  0.674  0.000  0.000  1.0
  Ce  Ce4  1  0.000  0.674  0.000  1.0
  Ce  Ce5  1  0.674  0.674  0.500  1.0
  F  F6  1  0.346  0.005  0.167  1.0
  F  F7  1  0.341  0.346  0.667  1.0
  F  F8  1  0.005  0.659  0.667  1.0
  F  F9  1  0.995  0.341  0.167  1.0
  F  F10  1  0.659  0.654  0.167  1.0
  F  F11  1  0.341  0.995  0.833  1.0
  F  F12  1  0.654  0.659  0.833  1.0
  F  F13  1  0.654  0.995  0.667  1.0
  F  F14  1  0.005  0.346  0.833  1.0
  F  F15  1  0.995  0.654  0.333  1.0
  F  F16  1  0.659  0.005  0.333  1.0
  F  F17  1  0.346  0.341  0.333  1.0
  F  F18  1  0.333  0.667  0.012  1.0
  F  F19  1  0.667  0.333  0.512  1.0
  F  F20  1  0.667  0.333  0.988  1.0
  F  F21  1  0.333  0.667  0.488  1.0
  F  F22  1  0.000  0.000  0.250  1.0
  F  F23  1  0.000  0.000  0.750  1.0
[/CIF]
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The material described by CeF3 crystallizes in the hexagonal P6_322 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms. In the second Ce site, Ce(1) is bonded in a 12-coordinate geometry to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to four Ce(1,1) atoms to form distorted FCe4 tetrahedra that share corners with three equivalent F(3)Ce6 octahedra, corners with nineteen equivalent F(1)Ce4 tetrahedra,  an edgeedge with one F(3)Ce6 octahedra, edges with three equivalent F(1)Ce4 tetrahedra,  a faceface with one F(3)Ce6 octahedra, and  a faceface with one F(1)Ce4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-64°. In the second F site, F(2) is bonded in a trigonal planar geometry to three Ce(1,1) atoms. In the third F site, F(3) is bonded to six Ce(1,1) atoms to form FCe6 octahedra that share corners with eighteen equivalent F(1)Ce4 tetrahedra, edges with six equivalent F(1)Ce4 tetrahedra, faces with two equivalent F(3)Ce6 octahedra, and faces with six equivalent F(1)Ce4 tetrahedra. is represented by the CIF file [CIF]
data_CeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.178
_cell_length_b   7.178
_cell_length_c   7.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   317.283
_cell_formula_units_Z   6
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
  Ce  Ce0  1  0.326  0.326  0.000  1.0
  Ce  Ce1  1  0.000  0.326  0.500  1.0
  Ce  Ce2  1  0.326  0.000  0.500  1.0
  Ce  Ce3  1  0.674  0.000  0.000  1.0
  Ce  Ce4  1  0.000  0.674  0.000  1.0
  Ce  Ce5  1  0.674  0.674  0.500  1.0
  F  F6  1  0.346  0.005  0.167  1.0
  F  F7  1  0.341  0.346  0.667  1.0
  F  F8  1  0.005  0.659  0.667  1.0
  F  F9  1  0.995  0.341  0.167  1.0
  F  F10  1  0.659  0.654  0.167  1.0
  F  F11  1  0.341  0.995  0.833  1.0
  F  F12  1  0.654  0.659  0.833  1.0
  F  F13  1  0.654  0.995  0.667  1.0
  F  F14  1  0.005  0.346  0.833  1.0
  F  F15  1  0.995  0.654  0.333  1.0
  F  F16  1  0.659  0.005  0.333  1.0
  F  F17  1  0.346  0.341  0.333  1.0
  F  F18  1  0.333  0.667  0.012  1.0
  F  F19  1  0.667  0.333  0.512  1.0
  F  F20  1  0.667  0.333  0.988  1.0
  F  F21  1  0.333  0.667  0.488  1.0
  F  F22  1  0.000  0.000  0.250  1.0
  F  F23  1  0.000  0.000  0.750  1.0
[/CIF]
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