The structure described by Ba2PdO3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded to two equivalent O(2) and five equivalent O(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaO7 pentagonal bipyramids. Pd(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(2)Ba4Pd2 octahedra, corners with twelve equivalent O(1)Ba5Pd octahedra, edges with two equivalent O(2)Ba4Pd2 octahedra, and faces with four equivalent O(1)Ba5Pd octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(1) is bonded to five equivalent Ba(1) and one Pd(1) atom to form OBa5Pd octahedra that share corners with five equivalent O(1)Ba5Pd octahedra, corners with six equivalent O(2)Ba4Pd2 octahedra, edges with eight equivalent O(1)Ba5Pd octahedra, and faces with two equivalent O(2)Ba4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF card [CIF]
data_Ba2PdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.879
_cell_length_b   4.115
_cell_length_c   7.259
_cell_angle_alpha   106.465
_cell_angle_beta   105.499
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   106.732
_cell_formula_units_Z   1
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  0.645  0.645  0.291  1.0
  Ba  Ba1  1  0.355  0.355  0.709  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.846  0.846  0.692  1.0
  O  O4  1  0.154  0.154  0.308  1.0
  O  O5  1  0.000  0.500  0.000  1.0
[/CIF]
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The structure described by Ba2PdO3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded to two equivalent O(2) and five equivalent O(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaO7 pentagonal bipyramids. Pd(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(2)Ba4Pd2 octahedra, corners with twelve equivalent O(1)Ba5Pd octahedra, edges with two equivalent O(2)Ba4Pd2 octahedra, and faces with four equivalent O(1)Ba5Pd octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(1) is bonded to five equivalent Ba(1) and one Pd(1) atom to form OBa5Pd octahedra that share corners with five equivalent O(1)Ba5Pd octahedra, corners with six equivalent O(2)Ba4Pd2 octahedra, edges with eight equivalent O(1)Ba5Pd octahedra, and faces with two equivalent O(2)Ba4Pd2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the CIF card [CIF]
data_Ba2PdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.879
_cell_length_b   4.115
_cell_length_c   7.259
_cell_angle_alpha   106.465
_cell_angle_beta   105.499
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   106.732
_cell_formula_units_Z   1
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  0.645  0.645  0.291  1.0
  Ba  Ba1  1  0.355  0.355  0.709  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.846  0.846  0.692  1.0
  O  O4  1  0.154  0.154  0.308  1.0
  O  O5  1  0.000  0.500  0.000  1.0
[/CIF]
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