The material described by Gd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Gd(1), and one Pd(1) atom to form distorted OBa2Gd3Pd octahedra that share corners with four equivalent O(2)Ba2Gd4 octahedra, corners with thirteen equivalent O(1)Ba2Gd3Pd octahedra, edges with five equivalent O(1)Ba2Gd3Pd octahedra, faces with two equivalent O(2)Ba2Gd4 octahedra, and faces with three equivalent O(1)Ba2Gd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-75°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Gd(1) atoms to form OBa2Gd4 octahedra that share corners with six equivalent O(2)Ba2Gd4 octahedra, corners with sixteen equivalent O(1)Ba2Gd3Pd octahedra, and faces with eight equivalent O(1)Ba2Gd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGd2PdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.617
_cell_length_b   6.617
_cell_length_c   5.893
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.073
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Gd  Gd2  1  0.173  0.327  0.500  1.0
  Gd  Gd3  1  0.827  0.673  0.500  1.0
  Gd  Gd4  1  0.327  0.827  0.500  1.0
  Gd  Gd5  1  0.673  0.173  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  0.859  0.359  0.255  1.0
  O  O9  1  0.359  0.141  0.255  1.0
  O  O10  1  0.359  0.141  0.745  1.0
  O  O11  1  0.641  0.859  0.745  1.0
  O  O12  1  0.859  0.359  0.745  1.0
  O  O13  1  0.141  0.641  0.255  1.0
  O  O14  1  0.500  0.500  0.500  1.0
  O  O15  1  0.141  0.641  0.745  1.0
  O  O16  1  0.000  0.000  0.500  1.0
  O  O17  1  0.641  0.859  0.255  1.0
[/CIF]
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The material described by Gd2BaPdO5 crystallizes in the tetragonal P4/mbm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Gd(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Gd(1), and one Pd(1) atom to form distorted OBa2Gd3Pd octahedra that share corners with four equivalent O(2)Ba2Gd4 octahedra, corners with thirteen equivalent O(1)Ba2Gd3Pd octahedra, edges with five equivalent O(1)Ba2Gd3Pd octahedra, faces with two equivalent O(2)Ba2Gd4 octahedra, and faces with three equivalent O(1)Ba2Gd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-75°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Gd(1) atoms to form OBa2Gd4 octahedra that share corners with six equivalent O(2)Ba2Gd4 octahedra, corners with sixteen equivalent O(1)Ba2Gd3Pd octahedra, and faces with eight equivalent O(1)Ba2Gd3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaGd2PdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.617
_cell_length_b   6.617
_cell_length_c   5.893
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.073
_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  0.000  0.000  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Gd  Gd2  1  0.173  0.327  0.500  1.0
  Gd  Gd3  1  0.827  0.673  0.500  1.0
  Gd  Gd4  1  0.327  0.827  0.500  1.0
  Gd  Gd5  1  0.673  0.173  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  0.859  0.359  0.255  1.0
  O  O9  1  0.359  0.141  0.255  1.0
  O  O10  1  0.359  0.141  0.745  1.0
  O  O11  1  0.641  0.859  0.745  1.0
  O  O12  1  0.859  0.359  0.745  1.0
  O  O13  1  0.141  0.641  0.255  1.0
  O  O14  1  0.500  0.500  0.500  1.0
  O  O15  1  0.141  0.641  0.745  1.0
  O  O16  1  0.000  0.000  0.500  1.0
  O  O17  1  0.641  0.859  0.255  1.0
[/CIF]
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