The crystal structure described by Ba2YMn3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to one O(2) and four equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Ba2YMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.977
_cell_length_b   3.977
_cell_length_c   11.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   187.502
_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  0.836  1.0
  Ba  Ba1  1  0.500  0.500  0.164  1.0
  Mn  Mn2  1  1.000  1.000  1.000  1.0
  Mn  Mn3  1  1.000  0.000  0.657  1.0
  Mn  Mn4  1  0.000  0.000  0.343  1.0
  O  O5  1  1.000  0.500  1.000  1.0
  O  O6  1  0.500  1.000  1.000  1.0
  O  O7  1  0.000  1.000  0.828  1.0
  O  O8  1  0.000  1.000  0.172  1.0
  O  O9  1  0.500  0.000  0.619  1.0
  O  O10  1  0.000  0.500  0.619  1.0
  O  O11  1  0.500  1.000  0.381  1.0
  O  O12  1  0.000  0.500  0.381  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ba2YMn3O8 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mn(1)O6 octahedra, and faces with four equivalent Mn(2)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O5 trigonal bipyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mn site, Mn(2) is bonded to one O(2) and four equivalent O(3) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Mn(1) atoms to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(2) is bonded to four equivalent Ba(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted face, corner, and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_Ba2YMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.977
_cell_length_b   3.977
_cell_length_c   11.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.995
_symmetry_Int_Tables_number   1
_cell_volume   187.502
_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  0.836  1.0
  Ba  Ba1  1  0.500  0.500  0.164  1.0
  Mn  Mn2  1  1.000  1.000  1.000  1.0
  Mn  Mn3  1  1.000  0.000  0.657  1.0
  Mn  Mn4  1  0.000  0.000  0.343  1.0
  O  O5  1  1.000  0.500  1.000  1.0
  O  O6  1  0.500  1.000  1.000  1.0
  O  O7  1  0.000  1.000  0.828  1.0
  O  O8  1  0.000  1.000  0.172  1.0
  O  O9  1  0.500  0.000  0.619  1.0
  O  O10  1  0.000  0.500  0.619  1.0
  O  O11  1  0.500  1.000  0.381  1.0
  O  O12  1  0.000  0.500  0.381  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
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