The compound described by CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1), one Cd(1), and two equivalent Cd(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Cd(2), and two equivalent Cd(1) atoms. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Cd(1) atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Cd(2) atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. is represented by the CIF file [CIF]
data_TiCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.401
_cell_length_b   5.523
_cell_length_c   7.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.445
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.757  0.668  0.251  1.0
  Ti  Ti1  1  0.243  0.168  0.749  1.0
  Ti  Ti2  1  0.243  0.168  0.251  1.0
  Ti  Ti3  1  0.757  0.668  0.749  1.0
  Cd  Cd4  1  0.261  0.695  0.500  1.0
  Cd  Cd5  1  0.739  0.195  0.500  1.0
  Cd  Cd6  1  0.750  0.117  0.000  1.0
  Cd  Cd7  1  0.250  0.617  0.000  1.0
  O  O8  1  0.050  0.841  0.795  1.0
  O  O9  1  0.950  0.341  0.205  1.0
  O  O10  1  0.950  0.341  0.795  1.0
  O  O11  1  0.050  0.841  0.205  1.0
  O  O12  1  0.445  0.439  0.702  1.0
  O  O13  1  0.555  0.939  0.298  1.0
  O  O14  1  0.555  0.939  0.702  1.0
  O  O15  1  0.445  0.439  0.298  1.0
  O  O16  1  0.162  0.111  0.500  1.0
  O  O17  1  0.838  0.611  0.500  1.0
  O  O18  1  0.337  0.169  0.000  1.0
  O  O19  1  0.663  0.669  0.000  1.0
[/CIF]
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The compound described by CdTiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pmc2_1 space group. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. In the second Cd site, Cd(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ti(1), one Cd(1), and two equivalent Cd(2) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Cd(2), and two equivalent Cd(1) atoms. In the third O site, O(3) is bonded to two equivalent Ti(1) and two equivalent Cd(1) atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. In the fourth O site, O(4) is bonded to two equivalent Ti(1) and two equivalent Cd(2) atoms to form distorted corner-sharing OTi2Cd2 tetrahedra. is represented by the CIF file [CIF]
data_TiCdO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.401
_cell_length_b   5.523
_cell_length_c   7.692
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.445
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.757  0.668  0.251  1.0
  Ti  Ti1  1  0.243  0.168  0.749  1.0
  Ti  Ti2  1  0.243  0.168  0.251  1.0
  Ti  Ti3  1  0.757  0.668  0.749  1.0
  Cd  Cd4  1  0.261  0.695  0.500  1.0
  Cd  Cd5  1  0.739  0.195  0.500  1.0
  Cd  Cd6  1  0.750  0.117  0.000  1.0
  Cd  Cd7  1  0.250  0.617  0.000  1.0
  O  O8  1  0.050  0.841  0.795  1.0
  O  O9  1  0.950  0.341  0.205  1.0
  O  O10  1  0.950  0.341  0.795  1.0
  O  O11  1  0.050  0.841  0.205  1.0
  O  O12  1  0.445  0.439  0.702  1.0
  O  O13  1  0.555  0.939  0.298  1.0
  O  O14  1  0.555  0.939  0.702  1.0
  O  O15  1  0.445  0.439  0.298  1.0
  O  O16  1  0.162  0.111  0.500  1.0
  O  O17  1  0.838  0.611  0.500  1.0
  O  O18  1  0.337  0.169  0.000  1.0
  O  O19  1  0.663  0.669  0.000  1.0
[/CIF]
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