The structure described by Cs3PdH5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a linear geometry to two equivalent H(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the second H site, H(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cs(2) and one Pd(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3H5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.181
_cell_length_b   8.181
_cell_length_c   6.295
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.338
_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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.000  0.000  0.000  1.0
  Cs  Cs2  1  0.685  0.185  0.500  1.0
  Cs  Cs3  1  0.315  0.815  0.500  1.0
  Cs  Cs4  1  0.815  0.685  0.500  1.0
  Cs  Cs5  1  0.185  0.315  0.500  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  H  H7  1  0.000  0.000  0.500  1.0
  H  H8  1  0.102  0.602  0.816  1.0
  H  H9  1  0.898  0.398  0.816  1.0
  H  H10  1  0.398  0.102  0.816  1.0
  H  H11  1  0.602  0.898  0.816  1.0
  H  H12  1  0.898  0.398  0.184  1.0
  H  H13  1  0.102  0.602  0.184  1.0
  H  H14  1  0.602  0.898  0.184  1.0
  H  H15  1  0.398  0.102  0.184  1.0
  Pd  Pd16  1  0.000  0.500  0.000  1.0
  Pd  Pd17  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by Cs3PdH5 crystallizes in the tetragonal P4/mbm space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a linear geometry to two equivalent H(1) atoms. In the second Cs site, Cs(2) is bonded in a 8-coordinate geometry to two equivalent H(1) and six equivalent H(2) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Cs(1) and four equivalent Cs(2) atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the second H site, H(2) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cs(2) and one Pd(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs3H5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.181
_cell_length_b   8.181
_cell_length_c   6.295
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   421.338
_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  0.500  0.500  0.000  1.0
  Cs  Cs1  1  0.000  0.000  0.000  1.0
  Cs  Cs2  1  0.685  0.185  0.500  1.0
  Cs  Cs3  1  0.315  0.815  0.500  1.0
  Cs  Cs4  1  0.815  0.685  0.500  1.0
  Cs  Cs5  1  0.185  0.315  0.500  1.0
  H  H6  1  0.500  0.500  0.500  1.0
  H  H7  1  0.000  0.000  0.500  1.0
  H  H8  1  0.102  0.602  0.816  1.0
  H  H9  1  0.898  0.398  0.816  1.0
  H  H10  1  0.398  0.102  0.816  1.0
  H  H11  1  0.602  0.898  0.816  1.0
  H  H12  1  0.898  0.398  0.184  1.0
  H  H13  1  0.102  0.602  0.184  1.0
  H  H14  1  0.602  0.898  0.184  1.0
  H  H15  1  0.398  0.102  0.184  1.0
  Pd  Pd16  1  0.000  0.500  0.000  1.0
  Pd  Pd17  1  0.500  0.000  0.000  1.0
[/CIF]
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