The compound described by LaMnO3 crystallizes in the monoclinic C2/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), two equivalent O(3), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), 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(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 0-29°. In the second Mn site, Mn(2) 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 0-29°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-28°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), one Mn(1), and one Mn(3) atom to form distorted corner-sharing OLa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Mn(2), and one Mn(4) atom. 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(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent La(2), one Mn(1), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(2), one Mn(2), and one Mn(3) atom. is represented by the CIF file [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   6.875
_cell_angle_alpha   70.428
_cell_angle_beta   69.537
_cell_angle_gamma   108.220
_symmetry_Int_Tables_number   1
_cell_volume   248.536
_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  1.000  0.500  0.000  1.0
  La  La1  1  0.500  0.000  0.000  1.0
  La  La2  1  0.000  1.000  0.500  1.0
  La  La3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  Mn  Mn6  1  1.000  0.500  0.500  1.0
  Mn  Mn7  1  1.000  0.000  1.000  1.0
  O  O8  1  0.261  0.761  0.500  1.0
  O  O9  1  0.739  0.239  0.500  1.0
  O  O10  1  0.739  0.739  0.000  1.0
  O  O11  1  0.261  0.261  0.000  1.0
  O  O12  1  0.436  0.737  0.827  1.0
  O  O13  1  0.949  0.243  0.808  1.0
  O  O14  1  0.744  0.942  0.314  1.0
  O  O15  1  0.263  0.438  0.299  1.0
  O  O16  1  0.564  0.263  0.173  1.0
  O  O17  1  0.051  0.757  0.192  1.0
  O  O18  1  0.256  0.058  0.686  1.0
  O  O19  1  0.737  0.562  0.701  1.0
[/CIF]
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The compound described by LaMnO3 crystallizes in the monoclinic C2/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), two equivalent O(3), and two equivalent O(4) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), 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(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 0-29°. In the second Mn site, Mn(2) 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 0-29°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-28°. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 0-26°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), one Mn(1), and one Mn(3) atom to form distorted corner-sharing OLa4Mn2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent La(1), two equivalent La(2), one Mn(2), and one Mn(4) atom. 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(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent La(2), one Mn(1), and one Mn(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(2), one Mn(2), and one Mn(3) atom. is represented by the CIF file [CIF]
data_LaMnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.847
_cell_length_b   6.847
_cell_length_c   6.875
_cell_angle_alpha   70.428
_cell_angle_beta   69.537
_cell_angle_gamma   108.220
_symmetry_Int_Tables_number   1
_cell_volume   248.536
_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  1.000  0.500  0.000  1.0
  La  La1  1  0.500  0.000  0.000  1.0
  La  La2  1  0.000  1.000  0.500  1.0
  La  La3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  Mn  Mn6  1  1.000  0.500  0.500  1.0
  Mn  Mn7  1  1.000  0.000  1.000  1.0
  O  O8  1  0.261  0.761  0.500  1.0
  O  O9  1  0.739  0.239  0.500  1.0
  O  O10  1  0.739  0.739  0.000  1.0
  O  O11  1  0.261  0.261  0.000  1.0
  O  O12  1  0.436  0.737  0.827  1.0
  O  O13  1  0.949  0.243  0.808  1.0
  O  O14  1  0.744  0.942  0.314  1.0
  O  O15  1  0.263  0.438  0.299  1.0
  O  O16  1  0.564  0.263  0.173  1.0
  O  O17  1  0.051  0.757  0.192  1.0
  O  O18  1  0.256  0.058  0.686  1.0
  O  O19  1  0.737  0.562  0.701  1.0
[/CIF]
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