The crystal structure described by Ba2MnO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing MnO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Mn(1), and one Mn(2) atom. In the second O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), two equivalent Ba(1), and one Mn(2) atom. In the third O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), two equivalent Ba(4), and one Mn(2) atom. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Mn(1) atom. In the fifth O site, O(3) is bonded in a distorted octahedral geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Mn(1), and one Mn(2) atom. In the sixth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), two equivalent Ba(3), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba2MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   6.553
_cell_length_c   12.818
_cell_angle_alpha   88.519
_cell_angle_beta   86.742
_cell_angle_gamma   62.958
_symmetry_Int_Tables_number   1
_cell_volume   445.115
_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
  Ba  Ba0  1  0.213  0.585  0.250  1.0
  Ba  Ba1  1  0.798  0.415  0.750  1.0
  Ba  Ba2  1  0.676  0.594  0.052  1.0
  Ba  Ba3  1  0.270  0.406  0.552  1.0
  Ba  Ba4  1  0.583  0.786  0.477  1.0
  Ba  Ba5  1  0.369  0.214  0.977  1.0
  Ba  Ba6  1  0.898  0.204  0.327  1.0
  Ba  Ba7  1  0.102  0.796  0.827  1.0
  Mn  Mn8  1  0.964  0.996  0.066  1.0
  Mn  Mn9  1  0.960  0.004  0.566  1.0
  Mn  Mn10  1  0.521  0.989  0.239  1.0
  Mn  Mn11  1  0.510  0.011  0.739  1.0
  O  O12  1  0.370  0.193  0.366  1.0
  O  O13  1  0.563  0.807  0.866  1.0
  O  O14  1  0.092  0.659  0.034  1.0
  O  O15  1  0.751  0.341  0.534  1.0
  O  O16  1  0.835  0.799  0.652  1.0
  O  O17  1  0.634  0.201  0.152  1.0
  O  O18  1  0.117  0.798  0.439  1.0
  O  O19  1  0.915  0.202  0.939  1.0
  O  O20  1  0.244  0.985  0.154  1.0
  O  O21  1  0.228  0.015  0.654  1.0
  O  O22  1  0.382  0.348  0.770  1.0
  O  O23  1  0.731  0.652  0.270  1.0
[/CIF]
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The crystal structure described by Ba2MnO3 crystallizes in the monoclinic Cc space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form corner-sharing MnO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Mn(1), and one Mn(2) atom. In the second O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), one Ba(3), one Ba(4), two equivalent Ba(1), and one Mn(2) atom. In the third O site, O(1) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), two equivalent Ba(4), and one Mn(2) atom. In the fourth O site, O(2) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), two equivalent Ba(2), and one Mn(1) atom. In the fifth O site, O(3) is bonded in a distorted octahedral geometry to one Ba(1), one Ba(2), one Ba(3), one Ba(4), one Mn(1), and one Mn(2) atom. In the sixth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(2), one Ba(4), two equivalent Ba(3), and one Mn(1) atom. is represented by the CIF file [CIF]
data_Ba2MnO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.959
_cell_length_b   6.553
_cell_length_c   12.818
_cell_angle_alpha   88.519
_cell_angle_beta   86.742
_cell_angle_gamma   62.958
_symmetry_Int_Tables_number   1
_cell_volume   445.115
_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
  Ba  Ba0  1  0.213  0.585  0.250  1.0
  Ba  Ba1  1  0.798  0.415  0.750  1.0
  Ba  Ba2  1  0.676  0.594  0.052  1.0
  Ba  Ba3  1  0.270  0.406  0.552  1.0
  Ba  Ba4  1  0.583  0.786  0.477  1.0
  Ba  Ba5  1  0.369  0.214  0.977  1.0
  Ba  Ba6  1  0.898  0.204  0.327  1.0
  Ba  Ba7  1  0.102  0.796  0.827  1.0
  Mn  Mn8  1  0.964  0.996  0.066  1.0
  Mn  Mn9  1  0.960  0.004  0.566  1.0
  Mn  Mn10  1  0.521  0.989  0.239  1.0
  Mn  Mn11  1  0.510  0.011  0.739  1.0
  O  O12  1  0.370  0.193  0.366  1.0
  O  O13  1  0.563  0.807  0.866  1.0
  O  O14  1  0.092  0.659  0.034  1.0
  O  O15  1  0.751  0.341  0.534  1.0
  O  O16  1  0.835  0.799  0.652  1.0
  O  O17  1  0.634  0.201  0.152  1.0
  O  O18  1  0.117  0.798  0.439  1.0
  O  O19  1  0.915  0.202  0.939  1.0
  O  O20  1  0.244  0.985  0.154  1.0
  O  O21  1  0.228  0.015  0.654  1.0
  O  O22  1  0.382  0.348  0.770  1.0
  O  O23  1  0.731  0.652  0.270  1.0
[/CIF]
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