The crystal structure described by PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to four equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to four equivalent Se(2) atoms. In the third Pd site, Pd(3) is bonded to two equivalent Pd(3), eight equivalent Ni(1), and two equivalent Se(1) atoms to form a mixture of distorted corner and face-sharing PdNi8Pd2Se2 cuboctahedra. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Pd(3), two equivalent Se(1), and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(3), and four equivalent Ni(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Pd(2) and four equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ni2PdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.009
_cell_length_b   8.009
_cell_length_c   8.009
_cell_angle_alpha   97.147
_cell_angle_beta   97.147
_cell_angle_gamma   138.691
_symmetry_Int_Tables_number   1
_cell_volume   317.305
_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
  Ni  Ni0  1  0.904  0.096  0.500  1.0
  Ni  Ni1  1  0.596  0.096  0.191  1.0
  Ni  Ni2  1  0.404  0.904  0.809  1.0
  Ni  Ni3  1  0.096  0.904  0.500  1.0
  Ni  Ni4  1  0.096  0.596  0.191  1.0
  Ni  Ni5  1  0.904  0.404  0.809  1.0
  Ni  Ni6  1  0.596  0.404  0.500  1.0
  Ni  Ni7  1  0.404  0.596  0.500  1.0
  Pd  Pd8  1  0.500  0.500  0.000  1.0
  Pd  Pd9  1  0.000  0.000  0.000  1.0
  Pd  Pd10  1  0.500  0.000  0.500  1.0
  Pd  Pd11  1  0.000  0.500  0.500  1.0
  Se  Se12  1  0.500  0.255  0.755  1.0
  Se  Se13  1  0.500  0.745  0.245  1.0
  Se  Se14  1  0.169  0.831  0.000  1.0
  Se  Se15  1  0.831  0.169  0.000  1.0
  Se  Se16  1  0.745  0.500  0.245  1.0
  Se  Se17  1  0.831  0.831  0.662  1.0
  Se  Se18  1  0.169  0.169  0.338  1.0
  Se  Se19  1  0.255  0.500  0.755  1.0
[/CIF]
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The crystal structure described by PdNi2Se2 crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted square co-planar geometry to four equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to four equivalent Se(2) atoms. In the third Pd site, Pd(3) is bonded to two equivalent Pd(3), eight equivalent Ni(1), and two equivalent Se(1) atoms to form a mixture of distorted corner and face-sharing PdNi8Pd2Se2 cuboctahedra. Ni(1) is bonded in a 6-coordinate geometry to two equivalent Pd(3), two equivalent Se(1), and two equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(3), and four equivalent Ni(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Pd(2) and four equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Ni2PdSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.009
_cell_length_b   8.009
_cell_length_c   8.009
_cell_angle_alpha   97.147
_cell_angle_beta   97.147
_cell_angle_gamma   138.691
_symmetry_Int_Tables_number   1
_cell_volume   317.305
_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
  Ni  Ni0  1  0.904  0.096  0.500  1.0
  Ni  Ni1  1  0.596  0.096  0.191  1.0
  Ni  Ni2  1  0.404  0.904  0.809  1.0
  Ni  Ni3  1  0.096  0.904  0.500  1.0
  Ni  Ni4  1  0.096  0.596  0.191  1.0
  Ni  Ni5  1  0.904  0.404  0.809  1.0
  Ni  Ni6  1  0.596  0.404  0.500  1.0
  Ni  Ni7  1  0.404  0.596  0.500  1.0
  Pd  Pd8  1  0.500  0.500  0.000  1.0
  Pd  Pd9  1  0.000  0.000  0.000  1.0
  Pd  Pd10  1  0.500  0.000  0.500  1.0
  Pd  Pd11  1  0.000  0.500  0.500  1.0
  Se  Se12  1  0.500  0.255  0.755  1.0
  Se  Se13  1  0.500  0.745  0.245  1.0
  Se  Se14  1  0.169  0.831  0.000  1.0
  Se  Se15  1  0.831  0.169  0.000  1.0
  Se  Se16  1  0.745  0.500  0.245  1.0
  Se  Se17  1  0.831  0.831  0.662  1.0
  Se  Se18  1  0.169  0.169  0.338  1.0
  Se  Se19  1  0.255  0.500  0.755  1.0
[/CIF]
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