The material described by CdPHO3 crystallizes in the trigonal R-3 space group. Cd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CdO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra, corners with six equivalent P(1)HO3 tetrahedra, and edges with two equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with six equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-66°. H(1) is bonded in a single-bond geometry to one P(1) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CdPHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.317
_cell_length_b   8.317
_cell_length_c   8.317
_cell_angle_alpha   109.233
_cell_angle_beta   109.233
_cell_angle_gamma   109.233
_symmetry_Int_Tables_number   1
_cell_volume   446.667
_cell_formula_units_Z   6
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
  Cd  Cd0  1  0.822  0.142  0.316  1.0
  Cd  Cd1  1  0.316  0.822  0.142  1.0
  Cd  Cd2  1  0.142  0.316  0.822  1.0
  Cd  Cd3  1  0.178  0.858  0.684  1.0
  Cd  Cd4  1  0.684  0.178  0.858  1.0
  Cd  Cd5  1  0.858  0.684  0.178  1.0
  P  P6  1  0.121  0.473  0.265  1.0
  P  P7  1  0.265  0.121  0.473  1.0
  P  P8  1  0.473  0.265  0.121  1.0
  P  P9  1  0.879  0.527  0.735  1.0
  P  P10  1  0.735  0.879  0.527  1.0
  P  P11  1  0.527  0.735  0.879  1.0
  H  H12  1  0.271  0.472  0.405  1.0
  H  H13  1  0.405  0.271  0.472  1.0
  H  H14  1  0.472  0.405  0.271  1.0
  H  H15  1  0.729  0.528  0.595  1.0
  H  H16  1  0.595  0.729  0.528  1.0
  H  H17  1  0.528  0.595  0.729  1.0
  O  O18  1  0.943  0.270  0.154  1.0
  O  O19  1  0.154  0.943  0.270  1.0
  O  O20  1  0.270  0.154  0.943  1.0
  O  O21  1  0.057  0.730  0.846  1.0
  O  O22  1  0.846  0.057  0.730  1.0
  O  O23  1  0.730  0.846  0.057  1.0
  O  O24  1  0.084  0.631  0.376  1.0
  O  O25  1  0.376  0.084  0.631  1.0
  O  O26  1  0.631  0.376  0.084  1.0
  O  O27  1  0.916  0.369  0.624  1.0
  O  O28  1  0.624  0.916  0.369  1.0
  O  O29  1  0.369  0.624  0.916  1.0
  O  O30  1  0.191  0.519  0.129  1.0
  O  O31  1  0.129  0.191  0.519  1.0
  O  O32  1  0.519  0.129  0.191  1.0
  O  O33  1  0.809  0.481  0.871  1.0
  O  O34  1  0.871  0.809  0.481  1.0
  O  O35  1  0.481  0.871  0.809  1.0
[/CIF]
.
The material described by CdPHO3 crystallizes in the trigonal R-3 space group. Cd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted CdO6 octahedra that share corners with two equivalent Cd(1)O6 octahedra, corners with six equivalent P(1)HO3 tetrahedra, and edges with two equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles are 71°. P(1) is bonded to one H(1), one O(1), one O(2), and one O(3) atom to form distorted PHO3 tetrahedra that share corners with six equivalent Cd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-66°. H(1) is bonded in a single-bond geometry to one P(1) atom. There are three inequivalent O sites. In the first O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the third O site, O(2) is bonded in a 3-coordinate geometry to two equivalent Cd(1) and one P(1) atom. is represented by the CIF file [CIF]
data_CdPHO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.317
_cell_length_b   8.317
_cell_length_c   8.317
_cell_angle_alpha   109.233
_cell_angle_beta   109.233
_cell_angle_gamma   109.233
_symmetry_Int_Tables_number   1
_cell_volume   446.667
_cell_formula_units_Z   6
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
  Cd  Cd0  1  0.822  0.142  0.316  1.0
  Cd  Cd1  1  0.316  0.822  0.142  1.0
  Cd  Cd2  1  0.142  0.316  0.822  1.0
  Cd  Cd3  1  0.178  0.858  0.684  1.0
  Cd  Cd4  1  0.684  0.178  0.858  1.0
  Cd  Cd5  1  0.858  0.684  0.178  1.0
  P  P6  1  0.121  0.473  0.265  1.0
  P  P7  1  0.265  0.121  0.473  1.0
  P  P8  1  0.473  0.265  0.121  1.0
  P  P9  1  0.879  0.527  0.735  1.0
  P  P10  1  0.735  0.879  0.527  1.0
  P  P11  1  0.527  0.735  0.879  1.0
  H  H12  1  0.271  0.472  0.405  1.0
  H  H13  1  0.405  0.271  0.472  1.0
  H  H14  1  0.472  0.405  0.271  1.0
  H  H15  1  0.729  0.528  0.595  1.0
  H  H16  1  0.595  0.729  0.528  1.0
  H  H17  1  0.528  0.595  0.729  1.0
  O  O18  1  0.943  0.270  0.154  1.0
  O  O19  1  0.154  0.943  0.270  1.0
  O  O20  1  0.270  0.154  0.943  1.0
  O  O21  1  0.057  0.730  0.846  1.0
  O  O22  1  0.846  0.057  0.730  1.0
  O  O23  1  0.730  0.846  0.057  1.0
  O  O24  1  0.084  0.631  0.376  1.0
  O  O25  1  0.376  0.084  0.631  1.0
  O  O26  1  0.631  0.376  0.084  1.0
  O  O27  1  0.916  0.369  0.624  1.0
  O  O28  1  0.624  0.916  0.369  1.0
  O  O29  1  0.369  0.624  0.916  1.0
  O  O30  1  0.191  0.519  0.129  1.0
  O  O31  1  0.129  0.191  0.519  1.0
  O  O32  1  0.519  0.129  0.191  1.0
  O  O33  1  0.809  0.481  0.871  1.0
  O  O34  1  0.871  0.809  0.481  1.0
  O  O35  1  0.481  0.871  0.809  1.0
[/CIF]
.