The material described by CeSe2 crystallizes in the tetragonal P4/nmm space group. Ce(1) is bonded in a 9-coordinate geometry to four equivalent Se(2) and five equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to five equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing SeCe5 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent Ce(1) and four equivalent Se(2) atoms. is represented by the CIF card [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   4.208
_cell_length_c   8.488
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.313
_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  0.000  0.500  0.727  1.0
  Ce  Ce1  1  0.500  0.000  0.273  1.0
  Se  Se2  1  0.000  0.500  0.365  1.0
  Se  Se3  1  0.500  0.000  0.635  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by CeSe2 crystallizes in the tetragonal P4/nmm space group. Ce(1) is bonded in a 9-coordinate geometry to four equivalent Se(2) and five equivalent Se(1) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to five equivalent Ce(1) atoms to form a mixture of distorted corner and edge-sharing SeCe5 trigonal bipyramids. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent Ce(1) and four equivalent Se(2) atoms. is represented by the CIF card [CIF]
data_CeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.208
_cell_length_b   4.208
_cell_length_c   8.488
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   150.313
_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  0.000  0.500  0.727  1.0
  Ce  Ce1  1  0.500  0.000  0.273  1.0
  Se  Se2  1  0.000  0.500  0.365  1.0
  Se  Se3  1  0.500  0.000  0.635  1.0
  Se  Se4  1  0.000  0.000  0.000  1.0
  Se  Se5  1  0.500  0.500  0.000  1.0
[/CIF]
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