The crystal structure described by Ba2YMn3O8 crystallizes in the tetragonal I4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(4)O6 octahedra, faces with two equivalent Mn(2)O5 square pyramids, and faces with two equivalent Mn(5)O5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(4)O6 octahedra, faces with two equivalent Mn(3)O5 square pyramids, and faces with two equivalent Mn(6)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(6) and four equivalent O(7) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(4)O6 octahedra,  a cornercorner with one Mn(2)O5 square pyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to one O(2) and four equivalent O(6) atoms to form MnO5 square pyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(5)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to one O(5) and four equivalent O(7) atoms to form distorted MnO5 square pyramids that share  a cornercorner with one Mn(4)O6 octahedra, corners with four equivalent Mn(6)O5 trigonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O5 square pyramid,  a cornercorner with one Mn(5)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth Mn site, Mn(5) is bonded to one O(3) and four equivalent O(6) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra, corners with four equivalent Mn(2)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth Mn site, Mn(6) is bonded to one O(4) and four equivalent O(7) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(3)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(2), and one Mn(5) atom. In the second O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Mn(3), and one Mn(6) atom. In the third O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Mn(1), and one Mn(4) atom. In the fourth 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 corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(3) is bonded to four equivalent Ba(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(4) is bonded to four equivalent Ba(2), one Mn(1), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(5) is bonded to four equivalent Ba(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.967
_cell_length_b   3.967
_cell_length_c   11.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.231
_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  0.832  1.0
  Ba  Ba1  1  0.500  0.500  0.167  1.0
  Mn  Mn2  1  0.000  0.000  1.000  1.0
  Mn  Mn3  1  1.000  0.000  0.658  1.0
  Mn  Mn4  1  1.000  1.000  0.343  1.0
  O  O5  1  0.000  0.500  0.999  1.0
  O  O6  1  0.500  0.000  0.999  1.0
  O  O7  1  0.000  0.000  0.833  1.0
  O  O8  1  0.000  0.000  0.166  1.0
  O  O9  1  0.500  0.000  0.620  1.0
  O  O10  1  1.000  0.500  0.620  1.0
  O  O11  1  0.500  1.000  0.382  1.0
  O  O12  1  1.000  0.500  0.382  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 I4mm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(4)O6 octahedra, faces with two equivalent Mn(2)O5 square pyramids, and faces with two equivalent Mn(5)O5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to two equivalent O(4), two equivalent O(5), four equivalent O(1), and four equivalent O(7) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent Mn(1)O6 octahedra, faces with two equivalent Mn(4)O6 octahedra, faces with two equivalent Mn(3)O5 square pyramids, and faces with two equivalent Mn(6)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(6) and four equivalent O(7) atoms. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(4), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(4)O6 octahedra,  a cornercorner with one Mn(2)O5 square pyramid,  a cornercorner with one Mn(6)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the second Mn site, Mn(2) is bonded to one O(2) and four equivalent O(6) atoms to form MnO5 square pyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(5)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Mn site, Mn(3) is bonded to one O(5) and four equivalent O(7) atoms to form distorted MnO5 square pyramids that share  a cornercorner with one Mn(4)O6 octahedra, corners with four equivalent Mn(6)O5 trigonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with four equivalent Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O5 square pyramid,  a cornercorner with one Mn(5)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth Mn site, Mn(5) is bonded to one O(3) and four equivalent O(6) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra, corners with four equivalent Mn(2)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth Mn site, Mn(6) is bonded to one O(4) and four equivalent O(7) atoms to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra, corners with four equivalent Mn(3)O5 square pyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are seven inequivalent O sites. In the first O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Mn(2), and one Mn(5) atom. In the second O site, O(7) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one Mn(3), and one Mn(6) atom. In the third O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), one Mn(1), and one Mn(4) atom. In the fourth 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 corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fifth O site, O(3) is bonded to four equivalent Ba(1), one Mn(4), and one Mn(5) atom to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the sixth O site, O(4) is bonded to four equivalent Ba(2), one Mn(1), and one Mn(6) atom to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the seventh O site, O(5) is bonded to four equivalent Ba(2), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMn3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.967
_cell_length_b   3.967
_cell_length_c   11.833
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   186.231
_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  0.832  1.0
  Ba  Ba1  1  0.500  0.500  0.167  1.0
  Mn  Mn2  1  0.000  0.000  1.000  1.0
  Mn  Mn3  1  1.000  0.000  0.658  1.0
  Mn  Mn4  1  1.000  1.000  0.343  1.0
  O  O5  1  0.000  0.500  0.999  1.0
  O  O6  1  0.500  0.000  0.999  1.0
  O  O7  1  0.000  0.000  0.833  1.0
  O  O8  1  0.000  0.000  0.166  1.0
  O  O9  1  0.500  0.000  0.620  1.0
  O  O10  1  1.000  0.500  0.620  1.0
  O  O11  1  0.500  1.000  0.382  1.0
  O  O12  1  1.000  0.500  0.382  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
.