The material described by BaMn4O8 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.094
_cell_length_c   7.094
_cell_angle_alpha   92.851
_cell_angle_beta   92.851
_cell_angle_gamma   154.228
_symmetry_Int_Tables_number   1
_cell_volume   151.333
_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  0.500  0.000  1.0
  Mn  Mn1  1  0.349  0.836  0.185  1.0
  Mn  Mn2  1  0.651  0.164  0.815  1.0
  Mn  Mn3  1  0.836  0.651  0.486  1.0
  Mn  Mn4  1  0.164  0.349  0.514  1.0
  O  O5  1  0.542  0.830  0.372  1.0
  O  O6  1  0.458  0.170  0.628  1.0
  O  O7  1  0.170  0.542  0.713  1.0
  O  O8  1  0.830  0.458  0.287  1.0
  O  O9  1  0.151  0.806  0.957  1.0
  O  O10  1  0.806  0.849  0.655  1.0
  O  O11  1  0.849  0.194  0.043  1.0
  O  O12  1  0.194  0.151  0.345  1.0
[/CIF]
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The material described by BaMn4O8 crystallizes in the tetragonal I4/m space group. Ba(1) is bonded in a distorted body-centered cubic geometry to eight equivalent O(2) atoms. Mn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to three equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.094
_cell_length_c   7.094
_cell_angle_alpha   92.851
_cell_angle_beta   92.851
_cell_angle_gamma   154.228
_symmetry_Int_Tables_number   1
_cell_volume   151.333
_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  0.500  0.000  1.0
  Mn  Mn1  1  0.349  0.836  0.185  1.0
  Mn  Mn2  1  0.651  0.164  0.815  1.0
  Mn  Mn3  1  0.836  0.651  0.486  1.0
  Mn  Mn4  1  0.164  0.349  0.514  1.0
  O  O5  1  0.542  0.830  0.372  1.0
  O  O6  1  0.458  0.170  0.628  1.0
  O  O7  1  0.170  0.542  0.713  1.0
  O  O8  1  0.830  0.458  0.287  1.0
  O  O9  1  0.151  0.806  0.957  1.0
  O  O10  1  0.806  0.849  0.655  1.0
  O  O11  1  0.849  0.194  0.043  1.0
  O  O12  1  0.194  0.151  0.345  1.0
[/CIF]
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