The compound described by BiMnO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 18-31°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 18-31°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMn2Bi2 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMn2Bi2 tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.615
_cell_length_c   9.984
_cell_angle_alpha   72.435
_cell_angle_beta   72.435
_cell_angle_gamma   60.807
_symmetry_Int_Tables_number   1
_cell_volume   257.394
_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
  Mn  Mn0  1  0.227  0.781  0.757  1.0
  Mn  Mn1  1  0.781  0.227  0.257  1.0
  Mn  Mn2  1  0.503  0.008  0.007  1.0
  Mn  Mn3  1  0.008  0.503  0.507  1.0
  Bi  Bi4  1  0.349  0.927  0.378  1.0
  Bi  Bi5  1  0.927  0.349  0.878  1.0
  Bi  Bi6  1  0.080  0.654  0.132  1.0
  Bi  Bi7  1  0.654  0.080  0.632  1.0
  O  O8  1  0.279  0.919  0.927  1.0
  O  O9  1  0.919  0.279  0.427  1.0
  O  O10  1  0.093  0.730  0.587  1.0
  O  O11  1  0.730  0.093  0.087  1.0
  O  O12  1  0.702  0.602  0.141  1.0
  O  O13  1  0.602  0.702  0.641  1.0
  O  O14  1  0.416  0.294  0.378  1.0
  O  O15  1  0.294  0.416  0.878  1.0
  O  O16  1  0.908  0.817  0.342  1.0
  O  O17  1  0.817  0.908  0.842  1.0
  O  O18  1  0.189  0.124  0.169  1.0
  O  O19  1  0.124  0.189  0.669  1.0
[/CIF]
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The compound described by BiMnO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 18-31°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 18-31°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. In the second Bi site, Bi(2) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(5), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), one Mn(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMn2Bi2 tetrahedra. In the second O site, O(2) is bonded to one Mn(1), one Mn(2), one Bi(1), and one Bi(2) atom to form a mixture of distorted corner and edge-sharing OMn2Bi2 tetrahedra. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Bi(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Bi(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one Bi(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(2), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnBiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.615
_cell_length_b   5.615
_cell_length_c   9.984
_cell_angle_alpha   72.435
_cell_angle_beta   72.435
_cell_angle_gamma   60.807
_symmetry_Int_Tables_number   1
_cell_volume   257.394
_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
  Mn  Mn0  1  0.227  0.781  0.757  1.0
  Mn  Mn1  1  0.781  0.227  0.257  1.0
  Mn  Mn2  1  0.503  0.008  0.007  1.0
  Mn  Mn3  1  0.008  0.503  0.507  1.0
  Bi  Bi4  1  0.349  0.927  0.378  1.0
  Bi  Bi5  1  0.927  0.349  0.878  1.0
  Bi  Bi6  1  0.080  0.654  0.132  1.0
  Bi  Bi7  1  0.654  0.080  0.632  1.0
  O  O8  1  0.279  0.919  0.927  1.0
  O  O9  1  0.919  0.279  0.427  1.0
  O  O10  1  0.093  0.730  0.587  1.0
  O  O11  1  0.730  0.093  0.087  1.0
  O  O12  1  0.702  0.602  0.141  1.0
  O  O13  1  0.602  0.702  0.641  1.0
  O  O14  1  0.416  0.294  0.378  1.0
  O  O15  1  0.294  0.416  0.878  1.0
  O  O16  1  0.908  0.817  0.342  1.0
  O  O17  1  0.817  0.908  0.842  1.0
  O  O18  1  0.189  0.124  0.169  1.0
  O  O19  1  0.124  0.189  0.669  1.0
[/CIF]
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