The crystal structure described by Ba2YV3O8 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), 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 V(1)O6 octahedra, and faces with four equivalent V(2)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with four equivalent V(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_Ba2YV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.983
_cell_length_b   4.001
_cell_length_c   12.036
_cell_angle_alpha   89.998
_cell_angle_beta   90.001
_cell_angle_gamma   90.395
_symmetry_Int_Tables_number   1
_cell_volume   191.801
_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  0.838  1.0
  Ba  Ba1  1  0.500  0.500  0.163  1.0
  O  O2  1  0.500  0.000  0.000  1.0
  O  O3  1  1.000  0.500  0.000  1.0
  O  O4  1  0.000  0.000  0.816  1.0
  O  O5  1  1.000  1.000  0.184  1.0
  O  O6  1  0.000  0.500  0.617  1.0
  O  O7  1  0.500  0.000  0.616  1.0
  O  O8  1  1.000  0.500  0.383  1.0
  O  O9  1  0.500  1.000  0.384  1.0
  V  V10  1  1.000  1.000  0.000  1.0
  V  V11  1  0.000  0.000  0.659  1.0
  V  V12  1  1.000  0.000  0.341  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
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The crystal structure described by Ba2YV3O8 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), two equivalent O(4), two equivalent O(5), 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 V(1)O6 octahedra, and faces with four equivalent V(2)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to one O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with four equivalent V(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are five inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent V(1) atoms to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to four equivalent Ba(1), one V(1), and one V(2) atom to form a mixture of distorted corner, edge, and face-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_Ba2YV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.983
_cell_length_b   4.001
_cell_length_c   12.036
_cell_angle_alpha   89.998
_cell_angle_beta   90.001
_cell_angle_gamma   90.395
_symmetry_Int_Tables_number   1
_cell_volume   191.801
_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  0.838  1.0
  Ba  Ba1  1  0.500  0.500  0.163  1.0
  O  O2  1  0.500  0.000  0.000  1.0
  O  O3  1  1.000  0.500  0.000  1.0
  O  O4  1  0.000  0.000  0.816  1.0
  O  O5  1  1.000  1.000  0.184  1.0
  O  O6  1  0.000  0.500  0.617  1.0
  O  O7  1  0.500  0.000  0.616  1.0
  O  O8  1  1.000  0.500  0.383  1.0
  O  O9  1  0.500  1.000  0.384  1.0
  V  V10  1  1.000  1.000  0.000  1.0
  V  V11  1  0.000  0.000  0.659  1.0
  V  V12  1  1.000  0.000  0.341  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
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