The crystal structure described by CoAlO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with eight equivalent Al(1)O4 tetrahedra and edges with three equivalent Co(1)O6 octahedra. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), two equivalent Co(1), and one Al(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Al(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_AlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.368
_cell_length_b   6.368
_cell_length_c   5.030
_cell_angle_alpha   82.357
_cell_angle_beta   82.357
_cell_angle_gamma   84.504
_symmetry_Int_Tables_number   1
_cell_volume   199.734
_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
  Al  Al0  1  0.786  0.601  0.197  1.0
  Al  Al1  1  0.601  0.786  0.697  1.0
  Al  Al2  1  0.399  0.214  0.303  1.0
  Al  Al3  1  0.214  0.399  0.803  1.0
  Co  Co4  1  0.913  0.087  0.250  1.0
  Co  Co5  1  0.731  0.269  0.750  1.0
  Co  Co6  1  0.269  0.731  0.250  1.0
  Co  Co7  1  0.087  0.913  0.750  1.0
  O  O8  1  0.972  0.807  0.116  1.0
  O  O9  1  0.862  0.356  0.390  1.0
  O  O10  1  0.807  0.972  0.616  1.0
  O  O11  1  0.718  0.560  0.880  1.0
  O  O12  1  0.560  0.718  0.380  1.0
  O  O13  1  0.644  0.138  0.110  1.0
  O  O14  1  0.356  0.862  0.890  1.0
  O  O15  1  0.440  0.282  0.620  1.0
  O  O16  1  0.282  0.440  0.120  1.0
  O  O17  1  0.193  0.028  0.384  1.0
  O  O18  1  0.138  0.644  0.610  1.0
  O  O19  1  0.028  0.193  0.884  1.0
[/CIF]
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The crystal structure described by CoAlO3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Al(1)O4 tetrahedra, edges with two equivalent Co(1)O6 octahedra, and edges with three equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with eight equivalent Al(1)O4 tetrahedra and edges with three equivalent Co(1)O6 octahedra. Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share corners with three equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, and corners with two equivalent Al(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 56-64°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Co(2), two equivalent Co(1), and one Al(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Co(1), one Co(2), and one Al(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Co(2) and two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_AlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.368
_cell_length_b   6.368
_cell_length_c   5.030
_cell_angle_alpha   82.357
_cell_angle_beta   82.357
_cell_angle_gamma   84.504
_symmetry_Int_Tables_number   1
_cell_volume   199.734
_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
  Al  Al0  1  0.786  0.601  0.197  1.0
  Al  Al1  1  0.601  0.786  0.697  1.0
  Al  Al2  1  0.399  0.214  0.303  1.0
  Al  Al3  1  0.214  0.399  0.803  1.0
  Co  Co4  1  0.913  0.087  0.250  1.0
  Co  Co5  1  0.731  0.269  0.750  1.0
  Co  Co6  1  0.269  0.731  0.250  1.0
  Co  Co7  1  0.087  0.913  0.750  1.0
  O  O8  1  0.972  0.807  0.116  1.0
  O  O9  1  0.862  0.356  0.390  1.0
  O  O10  1  0.807  0.972  0.616  1.0
  O  O11  1  0.718  0.560  0.880  1.0
  O  O12  1  0.560  0.718  0.380  1.0
  O  O13  1  0.644  0.138  0.110  1.0
  O  O14  1  0.356  0.862  0.890  1.0
  O  O15  1  0.440  0.282  0.620  1.0
  O  O16  1  0.282  0.440  0.120  1.0
  O  O17  1  0.193  0.028  0.384  1.0
  O  O18  1  0.138  0.644  0.610  1.0
  O  O19  1  0.028  0.193  0.884  1.0
[/CIF]
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