The material structure described by BaPdO5 crystallizes in the monoclinic P2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Pd(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Pd(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Pd(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Pd(1), and one O(6) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Pd(1), and one O(5) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(1) and two equivalent O(4) atoms to form distorted corner-sharing OBa2O2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ba(2) and two equivalent O(3) atoms to form distorted corner-sharing OBa2O2 tetrahedra. is represented by the CIF file [CIF]
data_BaPdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   6.134
_cell_length_c   7.146
_cell_angle_alpha   90.000
_cell_angle_beta   92.776
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.001
_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
  Ba  Ba0  1  0.500  0.485  0.000  1.0
  Ba  Ba1  1  0.000  0.556  0.500  1.0
  Pd  Pd2  1  0.753  0.023  0.250  1.0
  Pd  Pd3  1  0.247  0.023  0.750  1.0
  O  O4  1  0.101  0.294  0.798  1.0
  O  O5  1  0.899  0.294  0.202  1.0
  O  O6  1  0.393  0.750  0.704  1.0
  O  O7  1  0.607  0.750  0.296  1.0
  O  O8  1  0.437  0.191  0.338  1.0
  O  O9  1  0.563  0.191  0.662  1.0
  O  O10  1  0.068  0.852  0.161  1.0
  O  O11  1  0.932  0.852  0.839  1.0
  O  O12  1  0.000  0.719  0.000  1.0
  O  O13  1  0.500  0.324  0.500  1.0
[/CIF]
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The material structure described by BaPdO5 crystallizes in the monoclinic P2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. Pd(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Pd(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Pd(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ba(1), one Pd(1), and one O(6) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ba(2), one Pd(1), and one O(5) atom. In the fifth O site, O(5) is bonded to two equivalent Ba(1) and two equivalent O(4) atoms to form distorted corner-sharing OBa2O2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Ba(2) and two equivalent O(3) atoms to form distorted corner-sharing OBa2O2 tetrahedra. is represented by the CIF file [CIF]
data_BaPdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.253
_cell_length_b   6.134
_cell_length_c   7.146
_cell_angle_alpha   90.000
_cell_angle_beta   92.776
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.001
_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
  Ba  Ba0  1  0.500  0.485  0.000  1.0
  Ba  Ba1  1  0.000  0.556  0.500  1.0
  Pd  Pd2  1  0.753  0.023  0.250  1.0
  Pd  Pd3  1  0.247  0.023  0.750  1.0
  O  O4  1  0.101  0.294  0.798  1.0
  O  O5  1  0.899  0.294  0.202  1.0
  O  O6  1  0.393  0.750  0.704  1.0
  O  O7  1  0.607  0.750  0.296  1.0
  O  O8  1  0.437  0.191  0.338  1.0
  O  O9  1  0.563  0.191  0.662  1.0
  O  O10  1  0.068  0.852  0.161  1.0
  O  O11  1  0.932  0.852  0.839  1.0
  O  O12  1  0.000  0.719  0.000  1.0
  O  O13  1  0.500  0.324  0.500  1.0
[/CIF]
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