The crystal structure described by BaMn3O6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and three equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(6), and three equivalent O(7) atoms to form MnO6 octahedra that share corners with five equivalent Ba(1)O12 cuboctahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(7), and three equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-25°. There are seven 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 linear geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ba(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded to three equivalent Ba(1) and two equivalent Mn(1) atoms to form distorted OBa3Mn2 square pyramids that share corners with four equivalent O(5)Ba3Mn2 square pyramids, corners with three equivalent O(6)BaMn4 trigonal pyramids, and edges with two equivalent O(5)Ba3Mn2 square pyramids. In the sixth O site, O(6) is bonded to one Ba(1), one Mn(2), and three equivalent Mn(3) atoms to form distorted OBaMn4 trigonal pyramids that share corners with three equivalent O(5)Ba3Mn2 square pyramids, corners with two equivalent O(6)BaMn4 trigonal pyramids, corners with two equivalent O(7)Mn4 trigonal pyramids, edges with two equivalent O(6)BaMn4 trigonal pyramids, and edges with two equivalent O(7)Mn4 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mn(3) and three equivalent Mn(2) atoms to form OMn4 trigonal pyramids that share corners with two equivalent O(6)BaMn4 trigonal pyramids, corners with two equivalent O(7)Mn4 trigonal pyramids, edges with two equivalent O(6)BaMn4 trigonal pyramids, and edges with two equivalent O(7)Mn4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.056
_cell_length_b   5.783
_cell_length_c   10.822
_cell_angle_alpha   97.873
_cell_angle_beta   100.803
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.902
_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  0.068  0.284  0.136  1.0
  Ba  Ba1  1  0.932  0.716  0.864  1.0
  Mn  Mn2  1  0.563  0.782  0.126  1.0
  Mn  Mn3  1  0.437  0.218  0.874  1.0
  Mn  Mn4  1  0.706  0.853  0.412  1.0
  Mn  Mn5  1  0.294  0.147  0.588  1.0
  Mn  Mn6  1  0.294  0.648  0.589  1.0
  Mn  Mn7  1  0.706  0.352  0.411  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.645  0.575  0.290  1.0
  O  O11  1  0.355  0.425  0.710  1.0
  O  O12  1  0.644  0.065  0.288  1.0
  O  O13  1  0.356  0.935  0.712  1.0
  O  O14  1  0.064  0.781  0.128  1.0
  O  O15  1  0.936  0.219  0.872  1.0
  O  O16  1  0.227  0.361  0.454  1.0
  O  O17  1  0.773  0.639  0.546  1.0
  O  O18  1  0.771  0.135  0.542  1.0
  O  O19  1  0.229  0.865  0.458  1.0
[/CIF]
.
The crystal structure described by BaMn3O6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to one O(6), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and three equivalent O(5) atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with five equivalent Mn(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(3)O6 octahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, and faces with six equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the second Mn site, Mn(2) is bonded to one O(3), one O(4), one O(6), and three equivalent O(7) atoms to form MnO6 octahedra that share corners with five equivalent Ba(1)O12 cuboctahedra, corners with two equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 27°. In the third Mn site, Mn(3) is bonded to one O(3), one O(4), one O(7), and three equivalent O(6) atoms to form MnO6 octahedra that share  a cornercorner with one Ba(1)O12 cuboctahedra, corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 9-25°. There are seven 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 linear geometry to four equivalent Ba(1) and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to two equivalent Ba(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Ba(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the fifth O site, O(5) is bonded to three equivalent Ba(1) and two equivalent Mn(1) atoms to form distorted OBa3Mn2 square pyramids that share corners with four equivalent O(5)Ba3Mn2 square pyramids, corners with three equivalent O(6)BaMn4 trigonal pyramids, and edges with two equivalent O(5)Ba3Mn2 square pyramids. In the sixth O site, O(6) is bonded to one Ba(1), one Mn(2), and three equivalent Mn(3) atoms to form distorted OBaMn4 trigonal pyramids that share corners with three equivalent O(5)Ba3Mn2 square pyramids, corners with two equivalent O(6)BaMn4 trigonal pyramids, corners with two equivalent O(7)Mn4 trigonal pyramids, edges with two equivalent O(6)BaMn4 trigonal pyramids, and edges with two equivalent O(7)Mn4 trigonal pyramids. In the seventh O site, O(7) is bonded to one Mn(3) and three equivalent Mn(2) atoms to form OMn4 trigonal pyramids that share corners with two equivalent O(6)BaMn4 trigonal pyramids, corners with two equivalent O(7)Mn4 trigonal pyramids, edges with two equivalent O(6)BaMn4 trigonal pyramids, and edges with two equivalent O(7)Mn4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaMn3O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.056
_cell_length_b   5.783
_cell_length_c   10.822
_cell_angle_alpha   97.873
_cell_angle_beta   100.803
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.902
_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  0.068  0.284  0.136  1.0
  Ba  Ba1  1  0.932  0.716  0.864  1.0
  Mn  Mn2  1  0.563  0.782  0.126  1.0
  Mn  Mn3  1  0.437  0.218  0.874  1.0
  Mn  Mn4  1  0.706  0.853  0.412  1.0
  Mn  Mn5  1  0.294  0.147  0.588  1.0
  Mn  Mn6  1  0.294  0.648  0.589  1.0
  Mn  Mn7  1  0.706  0.352  0.411  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.645  0.575  0.290  1.0
  O  O11  1  0.355  0.425  0.710  1.0
  O  O12  1  0.644  0.065  0.288  1.0
  O  O13  1  0.356  0.935  0.712  1.0
  O  O14  1  0.064  0.781  0.128  1.0
  O  O15  1  0.936  0.219  0.872  1.0
  O  O16  1  0.227  0.361  0.454  1.0
  O  O17  1  0.773  0.639  0.546  1.0
  O  O18  1  0.771  0.135  0.542  1.0
  O  O19  1  0.229  0.865  0.458  1.0
[/CIF]
.