The material structure described by CoAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. Al(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Co(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OAl2Co2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Co(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OAl2Co2 trigonal pyramids. is represented by the CIF card [CIF]
data_AlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.770
_cell_length_b   4.921
_cell_length_c   7.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.353
_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  0.523  0.933  0.750  1.0
  Al  Al1  1  0.023  0.567  0.250  1.0
  Al  Al2  1  0.977  0.433  0.750  1.0
  Al  Al3  1  0.477  0.067  0.250  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.179  0.319  0.417  1.0
  O  O9  1  0.679  0.181  0.583  1.0
  O  O10  1  0.321  0.819  0.083  1.0
  O  O11  1  0.821  0.681  0.917  1.0
  O  O12  1  0.821  0.681  0.583  1.0
  O  O13  1  0.321  0.819  0.417  1.0
  O  O14  1  0.679  0.181  0.917  1.0
  O  O15  1  0.179  0.319  0.083  1.0
  O  O16  1  0.651  0.415  0.250  1.0
  O  O17  1  0.151  0.085  0.750  1.0
  O  O18  1  0.849  0.915  0.250  1.0
  O  O19  1  0.349  0.585  0.750  1.0
[/CIF]
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The material structure described by CoAlO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 49°. Al(1) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Co(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OAl2Co2 trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Co(1) and two equivalent Al(1) atoms to form a mixture of distorted edge and corner-sharing OAl2Co2 trigonal pyramids. is represented by the CIF card [CIF]
data_AlCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.770
_cell_length_b   4.921
_cell_length_c   7.301
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.353
_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  0.523  0.933  0.750  1.0
  Al  Al1  1  0.023  0.567  0.250  1.0
  Al  Al2  1  0.977  0.433  0.750  1.0
  Al  Al3  1  0.477  0.067  0.250  1.0
  Co  Co4  1  0.500  0.500  0.500  1.0
  Co  Co5  1  0.000  0.000  0.500  1.0
  Co  Co6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.179  0.319  0.417  1.0
  O  O9  1  0.679  0.181  0.583  1.0
  O  O10  1  0.321  0.819  0.083  1.0
  O  O11  1  0.821  0.681  0.917  1.0
  O  O12  1  0.821  0.681  0.583  1.0
  O  O13  1  0.321  0.819  0.417  1.0
  O  O14  1  0.679  0.181  0.917  1.0
  O  O15  1  0.179  0.319  0.083  1.0
  O  O16  1  0.651  0.415  0.250  1.0
  O  O17  1  0.151  0.085  0.750  1.0
  O  O18  1  0.849  0.915  0.250  1.0
  O  O19  1  0.349  0.585  0.750  1.0
[/CIF]
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