The material structure described by LaMnO3 crystallizes in the monoclinic P2/m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent La(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   5.536
_cell_length_c   5.574
_cell_angle_alpha   89.516
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.091
_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  0.500  1.000  0.500  1.0
  La  La1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.000  0.184  0.300  1.0
  O  O7  1  0.000  0.700  0.180  1.0
  O  O8  1  1.000  0.816  0.700  1.0
  O  O9  1  1.000  0.300  0.820  1.0
[/CIF]
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The material structure described by LaMnO3 crystallizes in the monoclinic P2/m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Mn(1) atoms to form a mixture of distorted corner and edge-sharing OLa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OLa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent La(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent La(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   5.536
_cell_length_c   5.574
_cell_angle_alpha   89.516
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   124.091
_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  0.500  1.000  0.500  1.0
  La  La1  1  0.500  0.500  1.000  1.0
  Mn  Mn2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  1.000  1.0
  O  O4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.000  0.184  0.300  1.0
  O  O7  1  0.000  0.700  0.180  1.0
  O  O8  1  1.000  0.816  0.700  1.0
  O  O9  1  1.000  0.300  0.820  1.0
[/CIF]
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