The crystal structure described by LaMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. 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 corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate 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 5-coordinate geometry to three equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   7.777
_cell_length_c   5.586
_cell_angle_alpha   90.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.082
_cell_formula_units_Z   4
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  0.058  0.250  0.989  1.0
  La  La1  1  0.942  0.750  0.011  1.0
  La  La2  1  0.558  0.250  0.511  1.0
  La  La3  1  0.442  0.750  0.489  1.0
  Mn  Mn4  1  1.000  1.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.500  1.000  1.0
  Mn  Mn7  1  0.500  1.000  0.000  1.0
  O  O8  1  0.479  0.249  0.087  1.0
  O  O9  1  0.521  0.751  0.913  1.0
  O  O10  1  0.979  0.251  0.413  1.0
  O  O11  1  0.021  0.749  0.587  1.0
  O  O12  1  0.310  0.044  0.719  1.0
  O  O13  1  0.689  0.544  0.280  1.0
  O  O14  1  0.690  0.956  0.281  1.0
  O  O15  1  0.311  0.456  0.720  1.0
  O  O16  1  0.810  0.456  0.781  1.0
  O  O17  1  0.189  0.956  0.220  1.0
  O  O18  1  0.190  0.544  0.219  1.0
  O  O19  1  0.811  0.044  0.780  1.0
[/CIF]
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The crystal structure described by LaMnO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. 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 corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate 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 5-coordinate geometry to three equivalent La(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.871
_cell_length_b   7.777
_cell_length_c   5.586
_cell_angle_alpha   90.101
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.082
_cell_formula_units_Z   4
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  0.058  0.250  0.989  1.0
  La  La1  1  0.942  0.750  0.011  1.0
  La  La2  1  0.558  0.250  0.511  1.0
  La  La3  1  0.442  0.750  0.489  1.0
  Mn  Mn4  1  1.000  1.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.500  1.000  1.0
  Mn  Mn7  1  0.500  1.000  0.000  1.0
  O  O8  1  0.479  0.249  0.087  1.0
  O  O9  1  0.521  0.751  0.913  1.0
  O  O10  1  0.979  0.251  0.413  1.0
  O  O11  1  0.021  0.749  0.587  1.0
  O  O12  1  0.310  0.044  0.719  1.0
  O  O13  1  0.689  0.544  0.280  1.0
  O  O14  1  0.690  0.956  0.281  1.0
  O  O15  1  0.311  0.456  0.720  1.0
  O  O16  1  0.810  0.456  0.781  1.0
  O  O17  1  0.189  0.956  0.220  1.0
  O  O18  1  0.190  0.544  0.219  1.0
  O  O19  1  0.811  0.044  0.780  1.0
[/CIF]
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