The compound described by BaMn4O8 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Mn site, Mn(2) is bonded to one O(4), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and 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(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(2), and two 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   7.055
_cell_length_b   7.055
_cell_length_c   9.670
_cell_angle_alpha   47.487
_cell_angle_beta   47.487
_cell_angle_gamma   25.904
_symmetry_Int_Tables_number   1
_cell_volume   151.520
_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  0.837  0.837  0.816  1.0
  Mn  Mn2  1  0.163  0.163  0.184  1.0
  Mn  Mn3  1  0.649  0.649  0.517  1.0
  Mn  Mn4  1  0.351  0.351  0.483  1.0
  O  O5  1  0.802  0.802  0.051  1.0
  O  O6  1  0.198  0.198  0.949  1.0
  O  O7  1  0.846  0.846  0.345  1.0
  O  O8  1  0.154  0.154  0.655  1.0
  O  O9  1  0.843  0.843  0.615  1.0
  O  O10  1  0.157  0.157  0.385  1.0
  O  O11  1  0.458  0.458  0.722  1.0
  O  O12  1  0.542  0.542  0.278  1.0
[/CIF]
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The compound described by BaMn4O8 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), two equivalent O(4), and three equivalent O(1) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. In the second Mn site, Mn(2) is bonded to one O(4), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and 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(2) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mn(1) and two equivalent Mn(2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ba(1), one Mn(2), and two 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   7.055
_cell_length_b   7.055
_cell_length_c   9.670
_cell_angle_alpha   47.487
_cell_angle_beta   47.487
_cell_angle_gamma   25.904
_symmetry_Int_Tables_number   1
_cell_volume   151.520
_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  0.837  0.837  0.816  1.0
  Mn  Mn2  1  0.163  0.163  0.184  1.0
  Mn  Mn3  1  0.649  0.649  0.517  1.0
  Mn  Mn4  1  0.351  0.351  0.483  1.0
  O  O5  1  0.802  0.802  0.051  1.0
  O  O6  1  0.198  0.198  0.949  1.0
  O  O7  1  0.846  0.846  0.345  1.0
  O  O8  1  0.154  0.154  0.655  1.0
  O  O9  1  0.843  0.843  0.615  1.0
  O  O10  1  0.157  0.157  0.385  1.0
  O  O11  1  0.458  0.458  0.722  1.0
  O  O12  1  0.542  0.542  0.278  1.0
[/CIF]
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