The structure described by CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent Se(4) atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Ce site, Ce(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal planar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the second Se site, Se(2) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. In the third Se site, Se(3) is bonded in a trigonal planar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the fourth Se site, Se(4) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.420
_cell_length_b   6.639
_cell_length_c   6.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.835
_cell_formula_units_Z   2
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  0.505  0.000  0.500  1.0
  Ce  Ce1  1  0.005  0.500  1.000  1.0
  Se  Se2  1  0.505  0.692  0.807  1.0
  Se  Se3  1  0.505  0.308  0.193  1.0
  Se  Se4  1  0.005  0.807  0.308  1.0
  Se  Se5  1  0.005  0.193  0.692  1.0
[/CIF]
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The structure described by CeSe2 is Rutile structured and crystallizes in the tetragonal I4_1 space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded to one Se(1), one Se(3), two equivalent Se(2), and two equivalent Se(4) atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the second Ce site, Ce(2) is bonded to one Se(2), one Se(4), two equivalent Se(1), and two equivalent Se(3) atoms to form a mixture of edge and corner-sharing CeSe6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a trigonal planar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the second Se site, Se(2) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. In the third Se site, Se(3) is bonded in a trigonal planar geometry to one Ce(1) and two equivalent Ce(2) atoms. In the fourth Se site, Se(4) is bonded in a trigonal planar geometry to one Ce(2) and two equivalent Ce(1) atoms. is represented by the CIF card [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.420
_cell_length_b   6.639
_cell_length_c   6.639
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   194.835
_cell_formula_units_Z   2
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  0.505  0.000  0.500  1.0
  Ce  Ce1  1  0.005  0.500  1.000  1.0
  Se  Se2  1  0.505  0.692  0.807  1.0
  Se  Se3  1  0.505  0.308  0.193  1.0
  Se  Se4  1  0.005  0.807  0.308  1.0
  Se  Se5  1  0.005  0.193  0.692  1.0
[/CIF]
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