The compound described by LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. 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 corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent La(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent La(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent La(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.378
_cell_length_c   5.457
_cell_angle_alpha   60.095
_cell_angle_beta   60.281
_cell_angle_gamma   61.540
_symmetry_Int_Tables_number   1
_cell_volume   113.206
_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  0.748  0.753  0.250  1.0
  La  La1  1  0.252  0.247  0.750  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  1.000  1.000  0.500  1.0
  O  O4  1  0.266  0.696  0.317  1.0
  O  O5  1  0.734  0.304  0.683  1.0
  O  O6  1  0.817  0.220  0.195  1.0
  O  O7  1  0.183  0.780  0.805  1.0
  O  O8  1  0.709  0.789  0.751  1.0
  O  O9  1  0.291  0.211  0.249  1.0
[/CIF]
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The compound described by LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. 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 corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent La(1), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent La(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to four equivalent La(1), one Co(1), and one Co(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.380
_cell_length_b   5.378
_cell_length_c   5.457
_cell_angle_alpha   60.095
_cell_angle_beta   60.281
_cell_angle_gamma   61.540
_symmetry_Int_Tables_number   1
_cell_volume   113.206
_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  0.748  0.753  0.250  1.0
  La  La1  1  0.252  0.247  0.750  1.0
  Co  Co2  1  0.500  0.500  0.000  1.0
  Co  Co3  1  1.000  1.000  0.500  1.0
  O  O4  1  0.266  0.696  0.317  1.0
  O  O5  1  0.734  0.304  0.683  1.0
  O  O6  1  0.817  0.220  0.195  1.0
  O  O7  1  0.183  0.780  0.805  1.0
  O  O8  1  0.709  0.789  0.751  1.0
  O  O9  1  0.291  0.211  0.249  1.0
[/CIF]
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