The material described by Ba2PdH4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one H(2), two equivalent H(1), and four equivalent H(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent H(1), three equivalent H(2), and four equivalent H(3) atoms. Pd(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H(2) is bonded to one Ba(1), three equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom. is represented by the CIF card [CIF]
data_Ba2H4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   8.143
_cell_length_c   10.285
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   486.897
_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
  Ba  Ba0  1  0.250  0.853  0.405  1.0
  Ba  Ba1  1  0.250  0.353  0.095  1.0
  Ba  Ba2  1  0.750  0.147  0.595  1.0
  Ba  Ba3  1  0.750  0.647  0.905  1.0
  Ba  Ba4  1  0.250  0.011  0.833  1.0
  Ba  Ba5  1  0.250  0.511  0.667  1.0
  Ba  Ba6  1  0.750  0.989  0.167  1.0
  Ba  Ba7  1  0.750  0.489  0.333  1.0
  H  H8  1  0.250  0.175  0.580  1.0
  H  H9  1  0.250  0.675  0.920  1.0
  H  H10  1  0.750  0.825  0.420  1.0
  H  H11  1  0.750  0.325  0.080  1.0
  H  H12  1  0.250  0.476  0.392  1.0
  H  H13  1  0.250  0.976  0.108  1.0
  H  H14  1  0.750  0.524  0.608  1.0
  H  H15  1  0.750  0.024  0.892  1.0
  H  H16  1  0.994  0.179  0.344  1.0
  H  H17  1  0.506  0.679  0.156  1.0
  H  H18  1  0.494  0.821  0.656  1.0
  H  H19  1  0.006  0.321  0.844  1.0
  H  H20  1  0.006  0.821  0.656  1.0
  H  H21  1  0.494  0.321  0.844  1.0
  H  H22  1  0.506  0.179  0.344  1.0
  H  H23  1  0.994  0.679  0.156  1.0
  Pd  Pd24  1  0.250  0.258  0.417  1.0
  Pd  Pd25  1  0.250  0.758  0.083  1.0
  Pd  Pd26  1  0.750  0.742  0.583  1.0
  Pd  Pd27  1  0.750  0.242  0.917  1.0
[/CIF]
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The material described by Ba2PdH4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 5-coordinate geometry to one H(2), two equivalent H(1), and four equivalent H(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to two equivalent H(1), three equivalent H(2), and four equivalent H(3) atoms. Pd(1) is bonded in a tetrahedral geometry to one H(1), one H(2), and two equivalent H(3) atoms. There are three inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd square pyramids. In the second H site, H(2) is bonded to one Ba(1), three equivalent Ba(2), and one Pd(1) atom to form a mixture of distorted edge and corner-sharing HBa4Pd trigonal bipyramids. In the third H site, H(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and one Pd(1) atom. is represented by the CIF card [CIF]
data_Ba2H4Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   8.143
_cell_length_c   10.285
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   486.897
_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
  Ba  Ba0  1  0.250  0.853  0.405  1.0
  Ba  Ba1  1  0.250  0.353  0.095  1.0
  Ba  Ba2  1  0.750  0.147  0.595  1.0
  Ba  Ba3  1  0.750  0.647  0.905  1.0
  Ba  Ba4  1  0.250  0.011  0.833  1.0
  Ba  Ba5  1  0.250  0.511  0.667  1.0
  Ba  Ba6  1  0.750  0.989  0.167  1.0
  Ba  Ba7  1  0.750  0.489  0.333  1.0
  H  H8  1  0.250  0.175  0.580  1.0
  H  H9  1  0.250  0.675  0.920  1.0
  H  H10  1  0.750  0.825  0.420  1.0
  H  H11  1  0.750  0.325  0.080  1.0
  H  H12  1  0.250  0.476  0.392  1.0
  H  H13  1  0.250  0.976  0.108  1.0
  H  H14  1  0.750  0.524  0.608  1.0
  H  H15  1  0.750  0.024  0.892  1.0
  H  H16  1  0.994  0.179  0.344  1.0
  H  H17  1  0.506  0.679  0.156  1.0
  H  H18  1  0.494  0.821  0.656  1.0
  H  H19  1  0.006  0.321  0.844  1.0
  H  H20  1  0.006  0.821  0.656  1.0
  H  H21  1  0.494  0.321  0.844  1.0
  H  H22  1  0.506  0.179  0.344  1.0
  H  H23  1  0.994  0.679  0.156  1.0
  Pd  Pd24  1  0.250  0.258  0.417  1.0
  Pd  Pd25  1  0.250  0.758  0.083  1.0
  Pd  Pd26  1  0.750  0.742  0.583  1.0
  Pd  Pd27  1  0.750  0.242  0.917  1.0
[/CIF]
.