The compound described by Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Se(1) and eight equivalent Se(2) atoms. U(1) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the second Pd site, Pd(2) is bonded in a square co-planar geometry to four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(2), two equivalent Cs(1), one U(1), and two equivalent Pd(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeCs3UPd2 octahedra. The corner-sharing octahedral tilt angles range from 8-81°. In the second Se site, Se(2) is bonded to one Cs(1), two equivalent Cs(2), one U(1), one Pd(1), and one Pd(2) atom to form a mixture of distorted edge, face, and corner-sharing SeCs3UPd2 octahedra. The corner-sharing octahedral tilt angles range from 8-101°. is represented by the CIF card [CIF]
data_Cs2U(PdSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.928
_cell_length_b   10.219
_cell_length_c   9.472
_cell_angle_alpha   74.460
_cell_angle_beta   55.626
_cell_angle_gamma   49.914
_symmetry_Int_Tables_number   1
_cell_volume   720.706
_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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.306  0.694  0.306  1.0
  Cs  Cs3  1  0.694  0.306  0.694  1.0
  U  U4  1  0.832  0.832  0.168  1.0
  U  U5  1  0.168  0.168  0.832  1.0
  Pd  Pd6  1  0.504  0.177  0.496  1.0
  Pd  Pd7  1  0.823  0.496  0.177  1.0
  Pd  Pd8  1  0.496  0.823  0.504  1.0
  Pd  Pd9  1  0.177  0.504  0.823  1.0
  Pd  Pd10  1  0.828  0.172  0.172  1.0
  Pd  Pd11  1  0.172  0.828  0.828  1.0
  Se  Se12  1  0.806  0.596  0.404  1.0
  Se  Se13  1  0.194  0.404  0.596  1.0
  Se  Se14  1  0.404  0.194  0.806  1.0
  Se  Se15  1  0.596  0.806  0.194  1.0
  Se  Se16  1  0.816  0.984  0.398  1.0
  Se  Se17  1  0.802  0.398  0.984  1.0
  Se  Se18  1  0.398  0.802  0.816  1.0
  Se  Se19  1  0.984  0.816  0.802  1.0
  Se  Se20  1  0.184  0.016  0.602  1.0
  Se  Se21  1  0.198  0.602  0.016  1.0
  Se  Se22  1  0.602  0.198  0.184  1.0
  Se  Se23  1  0.016  0.184  0.198  1.0
[/CIF]
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The compound described by Cs2U(PdSe2)3 crystallizes in the orthorhombic Fmmm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to four equivalent Se(1) and four equivalent Se(2) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent Se(1) and eight equivalent Se(2) atoms. U(1) is bonded in a 6-coordinate geometry to two equivalent Se(1) and four equivalent Se(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent Se(1) and two equivalent Se(2) atoms. In the second Pd site, Pd(2) is bonded in a square co-planar geometry to four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded to one Cs(2), two equivalent Cs(1), one U(1), and two equivalent Pd(1) atoms to form a mixture of distorted edge, face, and corner-sharing SeCs3UPd2 octahedra. The corner-sharing octahedral tilt angles range from 8-81°. In the second Se site, Se(2) is bonded to one Cs(1), two equivalent Cs(2), one U(1), one Pd(1), and one Pd(2) atom to form a mixture of distorted edge, face, and corner-sharing SeCs3UPd2 octahedra. The corner-sharing octahedral tilt angles range from 8-101°. is represented by the CIF card [CIF]
data_Cs2U(PdSe2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.928
_cell_length_b   10.219
_cell_length_c   9.472
_cell_angle_alpha   74.460
_cell_angle_beta   55.626
_cell_angle_gamma   49.914
_symmetry_Int_Tables_number   1
_cell_volume   720.706
_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
  Cs  Cs0  1  0.750  0.750  0.750  1.0
  Cs  Cs1  1  0.250  0.250  0.250  1.0
  Cs  Cs2  1  0.306  0.694  0.306  1.0
  Cs  Cs3  1  0.694  0.306  0.694  1.0
  U  U4  1  0.832  0.832  0.168  1.0
  U  U5  1  0.168  0.168  0.832  1.0
  Pd  Pd6  1  0.504  0.177  0.496  1.0
  Pd  Pd7  1  0.823  0.496  0.177  1.0
  Pd  Pd8  1  0.496  0.823  0.504  1.0
  Pd  Pd9  1  0.177  0.504  0.823  1.0
  Pd  Pd10  1  0.828  0.172  0.172  1.0
  Pd  Pd11  1  0.172  0.828  0.828  1.0
  Se  Se12  1  0.806  0.596  0.404  1.0
  Se  Se13  1  0.194  0.404  0.596  1.0
  Se  Se14  1  0.404  0.194  0.806  1.0
  Se  Se15  1  0.596  0.806  0.194  1.0
  Se  Se16  1  0.816  0.984  0.398  1.0
  Se  Se17  1  0.802  0.398  0.984  1.0
  Se  Se18  1  0.398  0.802  0.816  1.0
  Se  Se19  1  0.984  0.816  0.802  1.0
  Se  Se20  1  0.184  0.016  0.602  1.0
  Se  Se21  1  0.198  0.602  0.016  1.0
  Se  Se22  1  0.602  0.198  0.184  1.0
  Se  Se23  1  0.016  0.184  0.198  1.0
[/CIF]
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