The crystal structure described by Ba3MnO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1) and eight equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ba3MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   7.333
_cell_length_c   7.969
_cell_angle_alpha   62.610
_cell_angle_beta   62.610
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.412
_cell_formula_units_Z   2
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  0.750  0.750  0.500  1.0
  Ba  Ba1  1  0.250  0.250  0.500  1.0
  Ba  Ba2  1  0.678  0.178  0.000  1.0
  Ba  Ba3  1  0.322  0.822  0.000  1.0
  Ba  Ba4  1  0.822  0.678  0.000  1.0
  Ba  Ba5  1  0.178  0.322  0.000  1.0
  Mn  Mn6  1  0.250  0.750  0.500  1.0
  Mn  Mn7  1  0.750  0.250  0.500  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.979  0.479  0.303  1.0
  O  O11  1  0.021  0.521  0.697  1.0
  O  O12  1  0.718  0.218  0.303  1.0
  O  O13  1  0.218  0.979  0.303  1.0
  O  O14  1  0.521  0.282  0.697  1.0
  O  O15  1  0.282  0.782  0.697  1.0
  O  O16  1  0.782  0.021  0.697  1.0
  O  O17  1  0.479  0.718  0.303  1.0
[/CIF]
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The crystal structure described by Ba3MnO5 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to two equivalent O(1) and eight equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to two equivalent O(1) and six equivalent O(2) atoms. Mn(1) is bonded in a tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-32°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), three equivalent Ba(2), and one Mn(1) atom. is represented by the CIF card [CIF]
data_Ba3MnO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.333
_cell_length_b   7.333
_cell_length_c   7.969
_cell_angle_alpha   62.610
_cell_angle_beta   62.610
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   325.412
_cell_formula_units_Z   2
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  0.750  0.750  0.500  1.0
  Ba  Ba1  1  0.250  0.250  0.500  1.0
  Ba  Ba2  1  0.678  0.178  0.000  1.0
  Ba  Ba3  1  0.322  0.822  0.000  1.0
  Ba  Ba4  1  0.822  0.678  0.000  1.0
  Ba  Ba5  1  0.178  0.322  0.000  1.0
  Mn  Mn6  1  0.250  0.750  0.500  1.0
  Mn  Mn7  1  0.750  0.250  0.500  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.979  0.479  0.303  1.0
  O  O11  1  0.021  0.521  0.697  1.0
  O  O12  1  0.718  0.218  0.303  1.0
  O  O13  1  0.218  0.979  0.303  1.0
  O  O14  1  0.521  0.282  0.697  1.0
  O  O15  1  0.282  0.782  0.697  1.0
  O  O16  1  0.782  0.021  0.697  1.0
  O  O17  1  0.479  0.718  0.303  1.0
[/CIF]
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