The material described by CeF3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one F(2), one F(5), two equivalent F(3), two equivalent F(4), and three equivalent F(1) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to one F(5), two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to three equivalent Ce(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ce(2) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ce(2) and two equivalent Ce(1) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   7.080
_cell_length_c   7.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.017
_cell_angle_gamma   119.952
_symmetry_Int_Tables_number   1
_cell_volume   314.876
_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  0.659  0.001  0.251  1.0
  Ce  Ce1  1  0.000  0.657  0.250  1.0
  Ce  Ce2  1  0.341  0.342  0.249  1.0
  Ce  Ce3  1  0.341  0.999  0.749  1.0
  Ce  Ce4  1  0.000  0.343  0.750  1.0
  Ce  Ce5  1  0.659  0.658  0.751  1.0
  F  F6  1  0.369  0.059  0.081  1.0
  F  F7  1  0.943  0.311  0.081  1.0
  F  F8  1  0.690  0.630  0.080  1.0
  F  F9  1  0.310  0.940  0.420  1.0
  F  F10  1  0.631  0.690  0.419  1.0
  F  F11  1  0.057  0.368  0.419  1.0
  F  F12  1  0.631  0.941  0.919  1.0
  F  F13  1  0.057  0.689  0.919  1.0
  F  F14  1  0.310  0.370  0.920  1.0
  F  F15  1  0.690  0.060  0.580  1.0
  F  F16  1  0.369  0.310  0.581  1.0
  F  F17  1  0.943  0.632  0.581  1.0
  F  F18  1  0.334  0.668  0.182  1.0
  F  F19  1  0.666  0.334  0.318  1.0
  F  F20  1  0.666  0.332  0.818  1.0
  F  F21  1  0.334  0.666  0.682  1.0
  F  F22  1  0.000  0.999  0.250  1.0
  F  F23  1  0.000  0.001  0.750  1.0
[/CIF]
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The material described by CeF3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 9-coordinate geometry to one F(2), one F(5), two equivalent F(3), two equivalent F(4), and three equivalent F(1) atoms. In the second Ce site, Ce(2) is bonded in a 9-coordinate geometry to one F(5), two equivalent F(3), two equivalent F(4), and four equivalent F(2) atoms. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to three equivalent Ce(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Ce(1) and two equivalent Ce(2) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ce(2) and two equivalent Ce(1) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the CIF file [CIF]
data_CeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.090
_cell_length_b   7.080
_cell_length_c   7.240
_cell_angle_alpha   90.000
_cell_angle_beta   90.017
_cell_angle_gamma   119.952
_symmetry_Int_Tables_number   1
_cell_volume   314.876
_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  0.659  0.001  0.251  1.0
  Ce  Ce1  1  0.000  0.657  0.250  1.0
  Ce  Ce2  1  0.341  0.342  0.249  1.0
  Ce  Ce3  1  0.341  0.999  0.749  1.0
  Ce  Ce4  1  0.000  0.343  0.750  1.0
  Ce  Ce5  1  0.659  0.658  0.751  1.0
  F  F6  1  0.369  0.059  0.081  1.0
  F  F7  1  0.943  0.311  0.081  1.0
  F  F8  1  0.690  0.630  0.080  1.0
  F  F9  1  0.310  0.940  0.420  1.0
  F  F10  1  0.631  0.690  0.419  1.0
  F  F11  1  0.057  0.368  0.419  1.0
  F  F12  1  0.631  0.941  0.919  1.0
  F  F13  1  0.057  0.689  0.919  1.0
  F  F14  1  0.310  0.370  0.920  1.0
  F  F15  1  0.690  0.060  0.580  1.0
  F  F16  1  0.369  0.310  0.581  1.0
  F  F17  1  0.943  0.632  0.581  1.0
  F  F18  1  0.334  0.668  0.182  1.0
  F  F19  1  0.666  0.334  0.318  1.0
  F  F20  1  0.666  0.332  0.818  1.0
  F  F21  1  0.334  0.666  0.682  1.0
  F  F22  1  0.000  0.999  0.250  1.0
  F  F23  1  0.000  0.001  0.750  1.0
[/CIF]
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