The compound described by BaTb2PdO5 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. Tb(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 Tb(1) atoms to form OBa2Tb4 octahedra that share corners with six equivalent O(1)Ba2Tb4 octahedra, corners with sixteen equivalent O(2)Ba2Tb3Pd octahedra, and faces with eight equivalent O(2)Ba2Tb3Pd 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 Tb(1), and one Pd(1) atom to form distorted OBa2Tb3Pd octahedra that share corners with four equivalent O(1)Ba2Tb4 octahedra, corners with thirteen equivalent O(2)Ba2Tb3Pd octahedra, edges with five equivalent O(2)Ba2Tb3Pd octahedra, faces with two equivalent O(1)Ba2Tb4 octahedra, and faces with three equivalent O(2)Ba2Tb3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-75°. is represented by the CIF file [CIF]
data_BaTb2PdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.612
_cell_length_b   6.612
_cell_length_c   5.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.296
_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
  Tb  Tb2  1  0.674  0.174  0.500  1.0
  Tb  Tb3  1  0.174  0.326  0.500  1.0
  Tb  Tb4  1  0.826  0.674  0.500  1.0
  Tb  Tb5  1  0.326  0.826  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  0.259  1.0
  O  O11  1  0.859  0.359  0.259  1.0
  O  O12  1  0.359  0.141  0.259  1.0
  O  O13  1  0.641  0.859  0.259  1.0
  O  O14  1  0.141  0.641  0.741  1.0
  O  O15  1  0.641  0.859  0.741  1.0
  O  O16  1  0.859  0.359  0.741  1.0
  O  O17  1  0.359  0.141  0.741  1.0
[/CIF]
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The compound described by BaTb2PdO5 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. Tb(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 Tb(1) atoms to form OBa2Tb4 octahedra that share corners with six equivalent O(1)Ba2Tb4 octahedra, corners with sixteen equivalent O(2)Ba2Tb3Pd octahedra, and faces with eight equivalent O(2)Ba2Tb3Pd 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 Tb(1), and one Pd(1) atom to form distorted OBa2Tb3Pd octahedra that share corners with four equivalent O(1)Ba2Tb4 octahedra, corners with thirteen equivalent O(2)Ba2Tb3Pd octahedra, edges with five equivalent O(2)Ba2Tb3Pd octahedra, faces with two equivalent O(1)Ba2Tb4 octahedra, and faces with three equivalent O(2)Ba2Tb3Pd octahedra. The corner-sharing octahedral tilt angles range from 0-75°. is represented by the CIF file [CIF]
data_BaTb2PdO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.612
_cell_length_b   6.612
_cell_length_c   5.932
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   259.296
_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
  Tb  Tb2  1  0.674  0.174  0.500  1.0
  Tb  Tb3  1  0.174  0.326  0.500  1.0
  Tb  Tb4  1  0.826  0.674  0.500  1.0
  Tb  Tb5  1  0.326  0.826  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  0.259  1.0
  O  O11  1  0.859  0.359  0.259  1.0
  O  O12  1  0.359  0.141  0.259  1.0
  O  O13  1  0.641  0.859  0.259  1.0
  O  O14  1  0.141  0.641  0.741  1.0
  O  O15  1  0.641  0.859  0.741  1.0
  O  O16  1  0.859  0.359  0.741  1.0
  O  O17  1  0.359  0.141  0.741  1.0
[/CIF]
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