The compound described by Ba2YMo3O8 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 BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mo(2)O6 octahedra, and faces with four equivalent Mo(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3) and four equivalent O(1) atoms to form MoO5 square pyramids that share  a cornercorner with one Mo(2)O6 octahedra, corners with four equivalent Mo(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with four equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(1)O5 square pyramids, and faces with eight 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 in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mo(2) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.197
_cell_length_b   4.197
_cell_length_c   11.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.045
_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  0.000  0.000  0.170  1.0
  Ba  Ba1  1  0.000  0.000  0.830  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.358  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  Mo  Mo5  1  0.500  0.500  0.642  1.0
  O  O6  1  0.500  0.000  0.381  1.0
  O  O7  1  0.000  0.500  0.381  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.500  0.500  0.173  1.0
  O  O10  1  0.500  0.000  0.619  1.0
  O  O11  1  0.000  0.500  0.619  1.0
  O  O12  1  0.500  0.500  0.827  1.0
  O  O13  1  0.500  0.000  0.000  1.0
[/CIF]
.
The compound described by Ba2YMo3O8 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 BaO12 cuboctahedra that share corners with eight equivalent Ba(1)O12 cuboctahedra, faces with five equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Mo(2)O6 octahedra, and faces with four equivalent Mo(1)O5 square pyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(3) and four equivalent O(1) atoms to form MoO5 square pyramids that share  a cornercorner with one Mo(2)O6 octahedra, corners with four equivalent Mo(1)O5 square pyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second Mo site, Mo(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with four equivalent Mo(2)O6 octahedra, corners with two equivalent Mo(1)O5 square pyramids, and faces with eight 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 in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Mo(2) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Mo(1), and one Mo(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-59°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YMo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.197
_cell_length_b   4.197
_cell_length_c   11.810
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.045
_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  0.000  0.000  0.170  1.0
  Ba  Ba1  1  0.000  0.000  0.830  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Mo  Mo3  1  0.500  0.500  0.358  1.0
  Mo  Mo4  1  0.500  0.500  0.000  1.0
  Mo  Mo5  1  0.500  0.500  0.642  1.0
  O  O6  1  0.500  0.000  0.381  1.0
  O  O7  1  0.000  0.500  0.381  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.500  0.500  0.173  1.0
  O  O10  1  0.500  0.000  0.619  1.0
  O  O11  1  0.000  0.500  0.619  1.0
  O  O12  1  0.500  0.500  0.827  1.0
  O  O13  1  0.500  0.000  0.000  1.0
[/CIF]
.