The material described by LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. 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 range from 20-25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.517
_cell_length_b   5.517
_cell_length_c   5.460
_cell_angle_alpha   60.779
_cell_angle_beta   60.779
_cell_angle_gamma   60.590
_symmetry_Int_Tables_number   1
_cell_volume   119.411
_cell_formula_units_Z   2
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
  La  La0  1  0.256  0.744  0.250  1.0
  La  La1  1  0.744  0.256  0.750  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.295  0.292  0.699  1.0
  O  O5  1  0.705  0.708  0.301  1.0
  O  O6  1  0.708  0.705  0.801  1.0
  O  O7  1  0.292  0.295  0.199  1.0
  O  O8  1  0.829  0.171  0.250  1.0
  O  O9  1  0.171  0.829  0.750  1.0
[/CIF]
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The material described by LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. La(1) is bonded in a 5-coordinate geometry to one O(2) and four equivalent O(1) atoms. 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 range from 20-25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Co(1) atoms. is represented by the CIF card [CIF]
data_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.517
_cell_length_b   5.517
_cell_length_c   5.460
_cell_angle_alpha   60.779
_cell_angle_beta   60.779
_cell_angle_gamma   60.590
_symmetry_Int_Tables_number   1
_cell_volume   119.411
_cell_formula_units_Z   2
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
  La  La0  1  0.256  0.744  0.250  1.0
  La  La1  1  0.744  0.256  0.750  1.0
  Co  Co2  1  0.000  0.500  0.000  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.295  0.292  0.699  1.0
  O  O5  1  0.705  0.708  0.301  1.0
  O  O6  1  0.708  0.705  0.801  1.0
  O  O7  1  0.292  0.295  0.199  1.0
  O  O8  1  0.829  0.171  0.250  1.0
  O  O9  1  0.171  0.829  0.750  1.0
[/CIF]
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