The crystal structure described by LaMnO3 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LaO6 octahedra that share edges with three equivalent La(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share edges with six equivalent La(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent La(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   6.093
_cell_length_c   6.093
_cell_angle_alpha   118.534
_cell_angle_beta   103.442
_cell_angle_gamma   103.442
_symmetry_Int_Tables_number   1
_cell_volume   166.057
_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  1.000  0.163  0.837  1.0
  La  La1  1  1.000  0.837  0.163  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.231  0.330  0.583  1.0
  O  O5  1  0.769  0.670  0.417  1.0
  O  O6  1  0.205  0.937  0.937  1.0
  O  O7  1  0.795  0.063  0.063  1.0
  O  O8  1  0.231  0.583  0.330  1.0
  O  O9  1  0.769  0.417  0.670  1.0
[/CIF]
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The crystal structure described by LaMnO3 crystallizes in the monoclinic P2_1/c space group. La(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LaO6 octahedra that share edges with three equivalent La(1)O6 octahedra and edges with three equivalent Mn(1)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MnO6 octahedra that share edges with six equivalent La(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent La(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent La(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.717
_cell_length_b   6.093
_cell_length_c   6.093
_cell_angle_alpha   118.534
_cell_angle_beta   103.442
_cell_angle_gamma   103.442
_symmetry_Int_Tables_number   1
_cell_volume   166.057
_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  1.000  0.163  0.837  1.0
  La  La1  1  1.000  0.837  0.163  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.231  0.330  0.583  1.0
  O  O5  1  0.769  0.670  0.417  1.0
  O  O6  1  0.205  0.937  0.937  1.0
  O  O7  1  0.795  0.063  0.063  1.0
  O  O8  1  0.231  0.583  0.330  1.0
  O  O9  1  0.769  0.417  0.670  1.0
[/CIF]
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