The material structure described by LaMnO3 is Orthorhombic Perovskite 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 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Mn(1), and one Mn(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.545
_cell_length_b   7.985
_cell_length_c   5.652
_cell_angle_alpha   89.381
_cell_angle_beta   90.045
_cell_angle_gamma   91.498
_symmetry_Int_Tables_number   1
_cell_volume   250.156
_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  0.499  0.750  0.004  1.0
  La  La1  1  0.997  0.250  0.494  1.0
  La  La2  1  0.501  0.250  0.996  1.0
  La  La3  1  0.003  0.750  0.506  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.000  0.500  1.000  1.0
  Mn  Mn7  1  0.000  0.000  1.000  1.0
  O  O8  1  0.785  0.466  0.695  1.0
  O  O9  1  0.303  0.959  0.223  1.0
  O  O10  1  0.997  0.259  0.064  1.0
  O  O11  1  0.496  0.763  0.581  1.0
  O  O12  1  0.699  0.536  0.218  1.0
  O  O13  1  0.217  0.034  0.691  1.0
  O  O14  1  0.215  0.534  0.305  1.0
  O  O15  1  0.697  0.041  0.777  1.0
  O  O16  1  0.301  0.464  0.783  1.0
  O  O17  1  0.783  0.966  0.309  1.0
  O  O18  1  0.003  0.741  0.936  1.0
  O  O19  1  0.504  0.237  0.419  1.0
[/CIF]
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The material structure described by LaMnO3 is Orthorhombic Perovskite 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 9-coordinate geometry to one O(1), one O(4), one O(6), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 21-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Mn(1), and one Mn(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Mn(3), and one Mn(4) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Mn(2), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.545
_cell_length_b   7.985
_cell_length_c   5.652
_cell_angle_alpha   89.381
_cell_angle_beta   90.045
_cell_angle_gamma   91.498
_symmetry_Int_Tables_number   1
_cell_volume   250.156
_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  0.499  0.750  0.004  1.0
  La  La1  1  0.997  0.250  0.494  1.0
  La  La2  1  0.501  0.250  0.996  1.0
  La  La3  1  0.003  0.750  0.506  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.000  0.500  1.000  1.0
  Mn  Mn7  1  0.000  0.000  1.000  1.0
  O  O8  1  0.785  0.466  0.695  1.0
  O  O9  1  0.303  0.959  0.223  1.0
  O  O10  1  0.997  0.259  0.064  1.0
  O  O11  1  0.496  0.763  0.581  1.0
  O  O12  1  0.699  0.536  0.218  1.0
  O  O13  1  0.217  0.034  0.691  1.0
  O  O14  1  0.215  0.534  0.305  1.0
  O  O15  1  0.697  0.041  0.777  1.0
  O  O16  1  0.301  0.464  0.783  1.0
  O  O17  1  0.783  0.966  0.309  1.0
  O  O18  1  0.003  0.741  0.936  1.0
  O  O19  1  0.504  0.237  0.419  1.0
[/CIF]
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