The compound described by BaMn2O5 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. Mn(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.147
_cell_length_b   3.850
_cell_length_c   6.462
_cell_angle_alpha   90.000
_cell_angle_beta   108.717
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.720
_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  0.991  0.000  0.000  1.0
  Mn  Mn1  1  0.656  0.500  0.329  1.0
  Mn  Mn2  1  0.328  0.500  0.671  1.0
  O  O3  1  0.491  0.500  0.000  1.0
  O  O4  1  0.815  0.500  0.642  1.0
  O  O5  1  0.173  0.500  0.358  1.0
  O  O6  1  0.638  0.000  0.291  1.0
  O  O7  1  0.347  0.000  0.709  1.0
[/CIF]
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The compound described by BaMn2O5 crystallizes in the orthorhombic Amm2 space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Mn(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 41°. Mn(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Ba(1)O12 cuboctahedra, corners with five equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-14°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and three equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.147
_cell_length_b   3.850
_cell_length_c   6.462
_cell_angle_alpha   90.000
_cell_angle_beta   108.717
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   97.720
_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  0.991  0.000  0.000  1.0
  Mn  Mn1  1  0.656  0.500  0.329  1.0
  Mn  Mn2  1  0.328  0.500  0.671  1.0
  O  O3  1  0.491  0.500  0.000  1.0
  O  O4  1  0.815  0.500  0.642  1.0
  O  O5  1  0.173  0.500  0.358  1.0
  O  O6  1  0.638  0.000  0.291  1.0
  O  O7  1  0.347  0.000  0.709  1.0
[/CIF]
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