The structure described by BaDy2PdO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1) and eight equivalent O(2) atoms. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Dy(1) atoms to form OBa2Dy4 octahedra that share corners with six equivalent O(1)Ba2Dy4 octahedra, corners with sixteen equivalent O(2)Ba2Dy3Pd octahedra, and faces with eight equivalent O(2)Ba2Dy3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(2) is bonded to two equivalent Ba(1), three equivalent Dy(1), and one Pd(1) atom to form distorted OBa2Dy3Pd octahedra that share corners with four equivalent O(1)Ba2Dy4 octahedra, corners with thirteen equivalent O(2)Ba2Dy3Pd octahedra, edges with five equivalent O(2)Ba2Dy3Pd octahedra, faces with two equivalent O(1)Ba2Dy4 octahedra, and faces with three equivalent O(2)Ba2Dy3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-74°. is represented by the CIF file [CIF]
data_BaDy2PdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   6.581
_cell_length_c   5.924
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.594
_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  0.500  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Dy  Dy2  1  0.826  0.674  0.500  1.0
  Dy  Dy3  1  0.674  0.174  0.500  1.0
  Dy  Dy4  1  0.326  0.826  0.500  1.0
  Dy  Dy5  1  0.174  0.326  0.500  1.0
  Pd  Pd6  1  0.000  0.500  0.000  1.0
  Pd  Pd7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.141  0.641  0.260  1.0
  O  O11  1  0.859  0.359  0.260  1.0
  O  O12  1  0.359  0.141  0.260  1.0
  O  O13  1  0.641  0.859  0.260  1.0
  O  O14  1  0.141  0.641  0.740  1.0
  O  O15  1  0.641  0.859  0.740  1.0
  O  O16  1  0.859  0.359  0.740  1.0
  O  O17  1  0.359  0.141  0.740  1.0
[/CIF]
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The structure described by BaDy2PdO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1) and eight equivalent O(2) atoms. Dy(1) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Dy(1) atoms to form OBa2Dy4 octahedra that share corners with six equivalent O(1)Ba2Dy4 octahedra, corners with sixteen equivalent O(2)Ba2Dy3Pd octahedra, and faces with eight equivalent O(2)Ba2Dy3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the second O site, O(2) is bonded to two equivalent Ba(1), three equivalent Dy(1), and one Pd(1) atom to form distorted OBa2Dy3Pd octahedra that share corners with four equivalent O(1)Ba2Dy4 octahedra, corners with thirteen equivalent O(2)Ba2Dy3Pd octahedra, edges with five equivalent O(2)Ba2Dy3Pd octahedra, faces with two equivalent O(1)Ba2Dy4 octahedra, and faces with three equivalent O(2)Ba2Dy3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-74°. is represented by the CIF file [CIF]
data_BaDy2PdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.581
_cell_length_b   6.581
_cell_length_c   5.924
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   256.594
_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  0.500  0.000  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Dy  Dy2  1  0.826  0.674  0.500  1.0
  Dy  Dy3  1  0.674  0.174  0.500  1.0
  Dy  Dy4  1  0.326  0.826  0.500  1.0
  Dy  Dy5  1  0.174  0.326  0.500  1.0
  Pd  Pd6  1  0.000  0.500  0.000  1.0
  Pd  Pd7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.141  0.641  0.260  1.0
  O  O11  1  0.859  0.359  0.260  1.0
  O  O12  1  0.359  0.141  0.260  1.0
  O  O13  1  0.641  0.859  0.260  1.0
  O  O14  1  0.141  0.641  0.740  1.0
  O  O15  1  0.641  0.859  0.740  1.0
  O  O16  1  0.859  0.359  0.740  1.0
  O  O17  1  0.359  0.141  0.740  1.0
[/CIF]
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