The structure described by LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent La(1), two equivalent La(2), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), one Co(1), and one Co(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Co(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent La(1), two equivalent La(2), one Co(2), and one Co(3) atom. is represented by the CIF file [CIF]
data_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.352
_cell_length_b   5.360
_cell_length_c   5.361
_cell_angle_alpha   119.171
_cell_angle_beta   118.973
_cell_angle_gamma   61.054
_symmetry_Int_Tables_number   1
_cell_volume   111.127
_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
  Co  Co0  1  0.500  0.000  0.500  1.0
  Co  Co1  1  1.000  0.500  0.000  1.0
  La  La2  1  0.250  0.750  0.750  1.0
  La  La3  1  0.750  0.250  0.250  1.0
  O  O4  1  0.306  0.694  0.248  1.0
  O  O5  1  0.694  0.306  0.752  1.0
  O  O6  1  0.751  0.802  0.802  1.0
  O  O7  1  0.249  0.198  0.198  1.0
  O  O8  1  0.195  0.247  0.695  1.0
  O  O9  1  0.805  0.753  0.305  1.0
[/CIF]
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The structure described by LaCoO3 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(3), one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. In the second Co site, Co(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the third Co site, Co(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 17-18°. In the fourth Co site, Co(4) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles range from 16-18°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(3), and one Co(4) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent La(1), two equivalent La(2), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(2), and one Co(3) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent La(2), one Co(1), and one Co(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Co(1), and one Co(4) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent La(1), two equivalent La(2), one Co(2), and one Co(3) atom. is represented by the CIF file [CIF]
data_LaCoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.352
_cell_length_b   5.360
_cell_length_c   5.361
_cell_angle_alpha   119.171
_cell_angle_beta   118.973
_cell_angle_gamma   61.054
_symmetry_Int_Tables_number   1
_cell_volume   111.127
_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
  Co  Co0  1  0.500  0.000  0.500  1.0
  Co  Co1  1  1.000  0.500  0.000  1.0
  La  La2  1  0.250  0.750  0.750  1.0
  La  La3  1  0.750  0.250  0.250  1.0
  O  O4  1  0.306  0.694  0.248  1.0
  O  O5  1  0.694  0.306  0.752  1.0
  O  O6  1  0.751  0.802  0.802  1.0
  O  O7  1  0.249  0.198  0.198  1.0
  O  O8  1  0.195  0.247  0.695  1.0
  O  O9  1  0.805  0.753  0.305  1.0
[/CIF]
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