The crystal structure described by Cd6(CoO3)5 is Ilmenite-like structured and crystallizes in the trigonal R32 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent O(2) atoms to form face-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form face-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form face-sharing CoO6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Co(2), two equivalent Cd(1), and two equivalent Cd(2) atoms to form a mixture of distorted face and corner-sharing OCd4Co2 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Cd(1), and one Cd(2) atom. is represented by the CIF card [CIF]
data_Cd6(CoO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.759
_cell_length_b   6.759
_cell_length_c   6.759
_cell_angle_alpha   87.348
_cell_angle_beta   87.345
_cell_angle_gamma   87.347
_symmetry_Int_Tables_number   1
_cell_volume   307.842
_cell_formula_units_Z   1
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  0.166  0.834  0.500  1.0
  Cd  Cd1  1  0.500  0.166  0.834  1.0
  Cd  Cd2  1  0.834  0.500  0.166  1.0
  Cd  Cd3  1  0.316  0.684  1.000  1.0
  Cd  Cd4  1  1.000  0.316  0.684  1.0
  Cd  Cd5  1  0.684  1.000  0.316  1.0
  Co  Co6  1  0.500  0.500  0.500  1.0
  Co  Co7  1  0.103  0.103  0.103  1.0
  Co  Co8  1  0.897  0.897  0.897  1.0
  Co  Co9  1  0.300  0.300  0.300  1.0
  Co  Co10  1  0.700  0.700  0.700  1.0
  O  O11  1  1.000  0.845  0.155  1.0
  O  O12  1  0.155  0.000  0.845  1.0
  O  O13  1  0.845  0.155  1.000  1.0
  O  O14  1  0.302  0.580  0.319  1.0
  O  O15  1  0.420  0.698  0.681  1.0
  O  O16  1  0.319  0.302  0.580  1.0
  O  O17  1  0.698  0.681  0.420  1.0
  O  O18  1  0.580  0.319  0.302  1.0
  O  O19  1  0.681  0.420  0.698  1.0
  O  O20  1  0.745  0.978  0.673  1.0
  O  O21  1  0.022  0.255  0.327  1.0
  O  O22  1  0.255  0.327  0.022  1.0
  O  O23  1  0.673  0.745  0.978  1.0
  O  O24  1  0.327  0.022  0.255  1.0
  O  O25  1  0.978  0.673  0.745  1.0
[/CIF]
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The crystal structure described by Cd6(CoO3)5 is Ilmenite-like structured and crystallizes in the trigonal R32 space group. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded to six equivalent O(2) atoms to form face-sharing CoO6 octahedra. In the second Co site, Co(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form face-sharing CoO6 octahedra. In the third Co site, Co(3) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form face-sharing CoO6 octahedra. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Cd site, Cd(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Co(2), two equivalent Cd(1), and two equivalent Cd(2) atoms to form a mixture of distorted face and corner-sharing OCd4Co2 octahedra. The corner-sharing octahedral tilt angles are 37°. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Co(1), one Co(3), one Cd(1), and one Cd(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Co(2), one Co(3), one Cd(1), and one Cd(2) atom. is represented by the CIF card [CIF]
data_Cd6(CoO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.759
_cell_length_b   6.759
_cell_length_c   6.759
_cell_angle_alpha   87.348
_cell_angle_beta   87.345
_cell_angle_gamma   87.347
_symmetry_Int_Tables_number   1
_cell_volume   307.842
_cell_formula_units_Z   1
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  0.166  0.834  0.500  1.0
  Cd  Cd1  1  0.500  0.166  0.834  1.0
  Cd  Cd2  1  0.834  0.500  0.166  1.0
  Cd  Cd3  1  0.316  0.684  1.000  1.0
  Cd  Cd4  1  1.000  0.316  0.684  1.0
  Cd  Cd5  1  0.684  1.000  0.316  1.0
  Co  Co6  1  0.500  0.500  0.500  1.0
  Co  Co7  1  0.103  0.103  0.103  1.0
  Co  Co8  1  0.897  0.897  0.897  1.0
  Co  Co9  1  0.300  0.300  0.300  1.0
  Co  Co10  1  0.700  0.700  0.700  1.0
  O  O11  1  1.000  0.845  0.155  1.0
  O  O12  1  0.155  0.000  0.845  1.0
  O  O13  1  0.845  0.155  1.000  1.0
  O  O14  1  0.302  0.580  0.319  1.0
  O  O15  1  0.420  0.698  0.681  1.0
  O  O16  1  0.319  0.302  0.580  1.0
  O  O17  1  0.698  0.681  0.420  1.0
  O  O18  1  0.580  0.319  0.302  1.0
  O  O19  1  0.681  0.420  0.698  1.0
  O  O20  1  0.745  0.978  0.673  1.0
  O  O21  1  0.022  0.255  0.327  1.0
  O  O22  1  0.255  0.327  0.022  1.0
  O  O23  1  0.673  0.745  0.978  1.0
  O  O24  1  0.327  0.022  0.255  1.0
  O  O25  1  0.978  0.673  0.745  1.0
[/CIF]
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