The compound described by BaMn2O3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form distorted OBa4Mn2 octahedra that share corners with four equivalent O(1)Ba4Mn2 octahedra, corners with twelve equivalent O(2)Ba2Mn4 octahedra, edges with four equivalent O(1)Ba4Mn2 octahedra, and faces with four equivalent O(2)Ba2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Mn(1) atoms to form distorted OBa2Mn4 octahedra that share corners with four equivalent O(2)Ba2Mn4 octahedra, corners with six equivalent O(1)Ba4Mn2 octahedra, edges with seven equivalent O(2)Ba2Mn4 octahedra, and faces with two equivalent O(1)Ba4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_BaMn2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.629
_cell_length_b   4.334
_cell_length_c   6.178
_cell_angle_alpha   110.505
_cell_angle_beta   107.074
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   86.436
_cell_formula_units_Z   1
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  0.500  1.000  1.000  1.0
  Mn  Mn1  1  0.812  0.312  0.624  1.0
  Mn  Mn2  1  0.188  0.688  0.376  1.0
  O  O3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.793  0.793  0.586  1.0
  O  O5  1  0.207  0.207  0.414  1.0
[/CIF]
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The compound described by BaMn2O3 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Mn(1) is bonded to one O(1) and four equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO5 trigonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form distorted OBa4Mn2 octahedra that share corners with four equivalent O(1)Ba4Mn2 octahedra, corners with twelve equivalent O(2)Ba2Mn4 octahedra, edges with four equivalent O(1)Ba4Mn2 octahedra, and faces with four equivalent O(2)Ba2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. In the second O site, O(2) is bonded to two equivalent Ba(1) and four equivalent Mn(1) atoms to form distorted OBa2Mn4 octahedra that share corners with four equivalent O(2)Ba2Mn4 octahedra, corners with six equivalent O(1)Ba4Mn2 octahedra, edges with seven equivalent O(2)Ba2Mn4 octahedra, and faces with two equivalent O(1)Ba4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-66°. is represented by the CIF file [CIF]
data_BaMn2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.629
_cell_length_b   4.334
_cell_length_c   6.178
_cell_angle_alpha   110.505
_cell_angle_beta   107.074
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   86.436
_cell_formula_units_Z   1
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  0.500  1.000  1.000  1.0
  Mn  Mn1  1  0.812  0.312  0.624  1.0
  Mn  Mn2  1  0.188  0.688  0.376  1.0
  O  O3  1  0.000  0.500  0.000  1.0
  O  O4  1  0.793  0.793  0.586  1.0
  O  O5  1  0.207  0.207  0.414  1.0
[/CIF]
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