The material described by KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(2) and four equivalent Se(3) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Cu(1) is bonded in a tetrahedral geometry to two equivalent Se(1) and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Ce(1), one Ce(2), one Se(2), and one Se(3) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ce(1), one Ce(2), one Cu(1), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCe2CuSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.967
_cell_length_b   22.607
_cell_length_c   7.110
_cell_angle_alpha   83.901
_cell_angle_beta   78.172
_cell_angle_gamma   17.927
_symmetry_Int_Tables_number   1
_cell_volume   1062.719
_cell_formula_units_Z   4
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
  K  K0  1  0.998  0.502  0.502  1.0
  K  K1  1  0.748  0.252  0.252  1.0
  K  K2  1  0.252  0.748  0.748  1.0
  K  K3  1  0.502  0.998  0.998  1.0
  Ce  Ce4  1  0.662  0.662  0.338  1.0
  Ce  Ce5  1  0.838  0.838  0.162  1.0
  Ce  Ce6  1  0.088  0.088  0.412  1.0
  Ce  Ce7  1  0.412  0.412  0.088  1.0
  Ce  Ce8  1  0.912  0.912  0.588  1.0
  Ce  Ce9  1  0.162  0.162  0.838  1.0
  Ce  Ce10  1  0.338  0.338  0.662  1.0
  Ce  Ce11  1  0.588  0.588  0.912  1.0
  Cu  Cu12  1  0.163  0.163  0.337  1.0
  Cu  Cu13  1  0.087  0.087  0.913  1.0
  Cu  Cu14  1  0.913  0.913  0.087  1.0
  Cu  Cu15  1  0.337  0.337  0.163  1.0
  Se  Se16  1  0.365  0.864  0.639  1.0
  Se  Se17  1  0.444  0.665  0.334  1.0
  Se  Se18  1  0.153  0.445  0.053  1.0
  Se  Se19  1  0.349  0.053  0.445  1.0
  Se  Se20  1  0.097  0.805  0.197  1.0
  Se  Se21  1  0.639  0.133  0.365  1.0
  Se  Se22  1  0.693  0.916  0.585  1.0
  Se  Se23  1  0.901  0.197  0.805  1.0
  Se  Se24  1  0.117  0.611  0.386  1.0
  Se  Se25  1  0.557  0.334  0.665  1.0
  Se  Se26  1  0.806  0.585  0.916  1.0
  Se  Se27  1  0.445  0.153  0.349  1.0
  Se  Se28  1  0.916  0.693  0.806  1.0
  Se  Se29  1  0.386  0.885  0.117  1.0
  Se  Se30  1  0.864  0.365  0.133  1.0
  Se  Se31  1  0.197  0.901  0.097  1.0
  Se  Se32  1  0.585  0.806  0.693  1.0
  Se  Se33  1  0.665  0.444  0.557  1.0
  Se  Se34  1  0.133  0.639  0.864  1.0
  Se  Se35  1  0.611  0.117  0.885  1.0
  Se  Se36  1  0.885  0.386  0.611  1.0
  Se  Se37  1  0.805  0.097  0.901  1.0
  Se  Se38  1  0.053  0.349  0.153  1.0
  Se  Se39  1  0.334  0.557  0.444  1.0
[/CIF]
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The material described by KCuCe2Se6 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a distorted body-centered cubic geometry to four equivalent Se(2) and four equivalent Se(3) atoms. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. In the second Ce site, Ce(2) is bonded in a 8-coordinate geometry to two equivalent Se(2), two equivalent Se(3), and four equivalent Se(1) atoms. Cu(1) is bonded in a tetrahedral geometry to two equivalent Se(1) and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ce(1), two equivalent Ce(2), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Ce(1), one Ce(2), one Se(2), and one Se(3) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent K(1), one Ce(1), one Ce(2), one Cu(1), and one Se(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KCe2CuSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   22.967
_cell_length_b   22.607
_cell_length_c   7.110
_cell_angle_alpha   83.901
_cell_angle_beta   78.172
_cell_angle_gamma   17.927
_symmetry_Int_Tables_number   1
_cell_volume   1062.719
_cell_formula_units_Z   4
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
  K  K0  1  0.998  0.502  0.502  1.0
  K  K1  1  0.748  0.252  0.252  1.0
  K  K2  1  0.252  0.748  0.748  1.0
  K  K3  1  0.502  0.998  0.998  1.0
  Ce  Ce4  1  0.662  0.662  0.338  1.0
  Ce  Ce5  1  0.838  0.838  0.162  1.0
  Ce  Ce6  1  0.088  0.088  0.412  1.0
  Ce  Ce7  1  0.412  0.412  0.088  1.0
  Ce  Ce8  1  0.912  0.912  0.588  1.0
  Ce  Ce9  1  0.162  0.162  0.838  1.0
  Ce  Ce10  1  0.338  0.338  0.662  1.0
  Ce  Ce11  1  0.588  0.588  0.912  1.0
  Cu  Cu12  1  0.163  0.163  0.337  1.0
  Cu  Cu13  1  0.087  0.087  0.913  1.0
  Cu  Cu14  1  0.913  0.913  0.087  1.0
  Cu  Cu15  1  0.337  0.337  0.163  1.0
  Se  Se16  1  0.365  0.864  0.639  1.0
  Se  Se17  1  0.444  0.665  0.334  1.0
  Se  Se18  1  0.153  0.445  0.053  1.0
  Se  Se19  1  0.349  0.053  0.445  1.0
  Se  Se20  1  0.097  0.805  0.197  1.0
  Se  Se21  1  0.639  0.133  0.365  1.0
  Se  Se22  1  0.693  0.916  0.585  1.0
  Se  Se23  1  0.901  0.197  0.805  1.0
  Se  Se24  1  0.117  0.611  0.386  1.0
  Se  Se25  1  0.557  0.334  0.665  1.0
  Se  Se26  1  0.806  0.585  0.916  1.0
  Se  Se27  1  0.445  0.153  0.349  1.0
  Se  Se28  1  0.916  0.693  0.806  1.0
  Se  Se29  1  0.386  0.885  0.117  1.0
  Se  Se30  1  0.864  0.365  0.133  1.0
  Se  Se31  1  0.197  0.901  0.097  1.0
  Se  Se32  1  0.585  0.806  0.693  1.0
  Se  Se33  1  0.665  0.444  0.557  1.0
  Se  Se34  1  0.133  0.639  0.864  1.0
  Se  Se35  1  0.611  0.117  0.885  1.0
  Se  Se36  1  0.885  0.386  0.611  1.0
  Se  Se37  1  0.805  0.097  0.901  1.0
  Se  Se38  1  0.053  0.349  0.153  1.0
  Se  Se39  1  0.334  0.557  0.444  1.0
[/CIF]
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