The crystal structure described by BaMn8O16 crystallizes in the monoclinic P2/c space group. Ba(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(3), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(2), and two equivalent Mn(3) atoms. In the fourth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(1), and two equivalent Mn(4) atoms. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(4), and two equivalent Mn(1) atoms. In the eighth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF card [CIF]
data_BaMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   9.768
_cell_length_c   13.818
_cell_angle_alpha   45.767
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.367
_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  0.872  0.500  0.750  1.0
  Ba  Ba1  1  0.128  0.500  0.250  1.0
  Mn  Mn2  1  0.375  0.317  0.084  1.0
  Mn  Mn3  1  0.625  0.683  0.916  1.0
  Mn  Mn4  1  0.375  0.683  0.416  1.0
  Mn  Mn5  1  0.625  0.317  0.584  1.0
  Mn  Mn6  1  0.125  0.015  0.401  1.0
  Mn  Mn7  1  0.875  0.985  0.599  1.0
  Mn  Mn8  1  0.125  0.985  0.099  1.0
  Mn  Mn9  1  0.875  0.015  0.901  1.0
  Mn  Mn10  1  0.625  0.022  0.398  1.0
  Mn  Mn11  1  0.375  0.978  0.602  1.0
  Mn  Mn12  1  0.625  0.978  0.102  1.0
  Mn  Mn13  1  0.375  0.022  0.898  1.0
  Mn  Mn14  1  0.875  0.317  0.087  1.0
  Mn  Mn15  1  0.125  0.683  0.913  1.0
  Mn  Mn16  1  0.875  0.683  0.413  1.0
  Mn  Mn17  1  0.125  0.317  0.587  1.0
  O  O18  1  0.126  0.217  0.208  1.0
  O  O19  1  0.874  0.783  0.792  1.0
  O  O20  1  0.126  0.783  0.292  1.0
  O  O21  1  0.874  0.217  0.708  1.0
  O  O22  1  0.121  0.446  0.954  1.0
  O  O23  1  0.879  0.554  0.046  1.0
  O  O24  1  0.121  0.554  0.546  1.0
  O  O25  1  0.879  0.446  0.454  1.0
  O  O26  1  0.372  0.554  0.045  1.0
  O  O27  1  0.628  0.446  0.955  1.0
  O  O28  1  0.372  0.446  0.455  1.0
  O  O29  1  0.628  0.554  0.545  1.0
  O  O30  1  0.875  0.118  0.090  1.0
  O  O31  1  0.125  0.882  0.910  1.0
  O  O32  1  0.875  0.882  0.410  1.0
  O  O33  1  0.125  0.118  0.590  1.0
  O  O34  1  0.879  0.146  0.406  1.0
  O  O35  1  0.121  0.854  0.594  1.0
  O  O36  1  0.879  0.854  0.094  1.0
  O  O37  1  0.121  0.146  0.906  1.0
  O  O38  1  0.375  0.886  0.406  1.0
  O  O39  1  0.625  0.114  0.594  1.0
  O  O40  1  0.375  0.114  0.094  1.0
  O  O41  1  0.625  0.886  0.906  1.0
  O  O42  1  0.629  0.857  0.593  1.0
  O  O43  1  0.371  0.143  0.407  1.0
  O  O44  1  0.629  0.143  0.907  1.0
  O  O45  1  0.371  0.857  0.093  1.0
  O  O46  1  0.624  0.213  0.207  1.0
  O  O47  1  0.376  0.787  0.793  1.0
  O  O48  1  0.624  0.787  0.293  1.0
  O  O49  1  0.376  0.213  0.707  1.0
[/CIF]
.
The crystal structure described by BaMn8O16 crystallizes in the monoclinic P2/c space group. Ba(1) is bonded in a distorted body-centered cubic geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(7) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(6), one O(8), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), one O(6), one O(8), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(3), one O(4), one O(8), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(3), and two equivalent Mn(2) atoms. In the second O site, O(6) is bonded in a trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(3) atom. In the third O site, O(7) is bonded in a 3-coordinate geometry to one Ba(1), one Mn(2), and two equivalent Mn(3) atoms. In the fourth O site, O(8) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one Mn(4) atom. In the fifth O site, O(1) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one Mn(4) atom. In the sixth O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(1), and two equivalent Mn(4) atoms. In the seventh O site, O(3) is bonded in a 4-coordinate geometry to one Ba(1), one Mn(4), and two equivalent Mn(1) atoms. In the eighth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one Mn(3), and one Mn(4) atom. is represented by the CIF card [CIF]
data_BaMn8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   9.768
_cell_length_c   13.818
_cell_angle_alpha   45.767
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.367
_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  0.872  0.500  0.750  1.0
  Ba  Ba1  1  0.128  0.500  0.250  1.0
  Mn  Mn2  1  0.375  0.317  0.084  1.0
  Mn  Mn3  1  0.625  0.683  0.916  1.0
  Mn  Mn4  1  0.375  0.683  0.416  1.0
  Mn  Mn5  1  0.625  0.317  0.584  1.0
  Mn  Mn6  1  0.125  0.015  0.401  1.0
  Mn  Mn7  1  0.875  0.985  0.599  1.0
  Mn  Mn8  1  0.125  0.985  0.099  1.0
  Mn  Mn9  1  0.875  0.015  0.901  1.0
  Mn  Mn10  1  0.625  0.022  0.398  1.0
  Mn  Mn11  1  0.375  0.978  0.602  1.0
  Mn  Mn12  1  0.625  0.978  0.102  1.0
  Mn  Mn13  1  0.375  0.022  0.898  1.0
  Mn  Mn14  1  0.875  0.317  0.087  1.0
  Mn  Mn15  1  0.125  0.683  0.913  1.0
  Mn  Mn16  1  0.875  0.683  0.413  1.0
  Mn  Mn17  1  0.125  0.317  0.587  1.0
  O  O18  1  0.126  0.217  0.208  1.0
  O  O19  1  0.874  0.783  0.792  1.0
  O  O20  1  0.126  0.783  0.292  1.0
  O  O21  1  0.874  0.217  0.708  1.0
  O  O22  1  0.121  0.446  0.954  1.0
  O  O23  1  0.879  0.554  0.046  1.0
  O  O24  1  0.121  0.554  0.546  1.0
  O  O25  1  0.879  0.446  0.454  1.0
  O  O26  1  0.372  0.554  0.045  1.0
  O  O27  1  0.628  0.446  0.955  1.0
  O  O28  1  0.372  0.446  0.455  1.0
  O  O29  1  0.628  0.554  0.545  1.0
  O  O30  1  0.875  0.118  0.090  1.0
  O  O31  1  0.125  0.882  0.910  1.0
  O  O32  1  0.875  0.882  0.410  1.0
  O  O33  1  0.125  0.118  0.590  1.0
  O  O34  1  0.879  0.146  0.406  1.0
  O  O35  1  0.121  0.854  0.594  1.0
  O  O36  1  0.879  0.854  0.094  1.0
  O  O37  1  0.121  0.146  0.906  1.0
  O  O38  1  0.375  0.886  0.406  1.0
  O  O39  1  0.625  0.114  0.594  1.0
  O  O40  1  0.375  0.114  0.094  1.0
  O  O41  1  0.625  0.886  0.906  1.0
  O  O42  1  0.629  0.857  0.593  1.0
  O  O43  1  0.371  0.143  0.407  1.0
  O  O44  1  0.629  0.143  0.907  1.0
  O  O45  1  0.371  0.857  0.093  1.0
  O  O46  1  0.624  0.213  0.207  1.0
  O  O47  1  0.376  0.787  0.793  1.0
  O  O48  1  0.624  0.787  0.293  1.0
  O  O49  1  0.376  0.213  0.707  1.0
[/CIF]
.