The material structure described by Ba2YV3O8 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(10), one O(2), one O(9), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(8) 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 V(1)O6 octahedra, faces with two equivalent V(4)O6 octahedra, faces with two equivalent V(5)O5 trigonal bipyramids, and faces with two equivalent V(6)O5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one O(1), one O(12), one O(13), one O(2), two equivalent O(11), two equivalent O(3), two equivalent O(6), and two 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 V(1)O6 octahedra, faces with two equivalent V(4)O6 octahedra, faces with two equivalent V(2)O5 trigonal bipyramids, and faces with two equivalent V(3)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to one O(10), one O(12), one O(13), one O(9), two equivalent O(11), and two equivalent O(8) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one V(2)O5 trigonal bipyramid,  a cornercorner with one V(5)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to one O(7), two equivalent O(11), and two equivalent O(13) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, corners with two equivalent V(3)O5 trigonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third V site, V(3) is bonded to one O(6), two equivalent O(11), and two equivalent O(12) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, corners with two equivalent V(3)O5 trigonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth V site, V(4) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one V(3)O5 trigonal bipyramid,  a cornercorner with one V(6)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fifth V site, V(5) is bonded to one O(5), two equivalent O(10), and two equivalent O(8) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(5)O5 trigonal bipyramids, corners with two equivalent V(6)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth V site, V(6) is bonded to one O(4), two equivalent O(8), and two equivalent O(9) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(5)O5 trigonal bipyramids, corners with two equivalent V(6)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(4) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one V(1), and one V(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(4), and one V(6) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one V(1), and one V(5) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the sixth O site, O(6) is bonded to four equivalent Ba(2), one V(3), and one V(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the seventh O site, O(7) is bonded to four equivalent Ba(2), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(6) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(5) atoms. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), and two equivalent V(3) atoms. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.955
_cell_length_b   4.042
_cell_length_c   11.987
_cell_angle_alpha   89.995
_cell_angle_beta   89.995
_cell_angle_gamma   90.057
_symmetry_Int_Tables_number   1
_cell_volume   191.624
_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
  O  O2  1  0.500  1.000  1.000  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  1.000  0.500  0.618  1.0
  O  O7  1  0.500  0.000  0.616  1.0
  O  O8  1  0.000  0.500  0.381  1.0
  O  O9  1  0.500  1.000  0.385  1.0
  V  V10  1  0.000  0.000  0.000  1.0
  V  V11  1  0.000  0.000  0.340  1.0
  V  V12  1  1.000  1.000  0.659  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
.
The material structure described by Ba2YV3O8 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to one O(1), one O(10), one O(2), one O(9), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(8) 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 V(1)O6 octahedra, faces with two equivalent V(4)O6 octahedra, faces with two equivalent V(5)O5 trigonal bipyramids, and faces with two equivalent V(6)O5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded to one O(1), one O(12), one O(13), one O(2), two equivalent O(11), two equivalent O(3), two equivalent O(6), and two 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 V(1)O6 octahedra, faces with two equivalent V(4)O6 octahedra, faces with two equivalent V(2)O5 trigonal bipyramids, and faces with two equivalent V(3)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to one O(10), one O(12), one O(13), one O(9), two equivalent O(11), and two equivalent O(8) atoms. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(5), one O(7), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one V(2)O5 trigonal bipyramid,  a cornercorner with one V(5)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the second V site, V(2) is bonded to one O(7), two equivalent O(11), and two equivalent O(13) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, corners with two equivalent V(3)O5 trigonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third V site, V(3) is bonded to one O(6), two equivalent O(11), and two equivalent O(12) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(2)O5 trigonal bipyramids, corners with two equivalent V(3)O5 trigonal bipyramids, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fourth V site, V(4) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(4)O6 octahedra,  a cornercorner with one V(3)O5 trigonal bipyramid,  a cornercorner with one V(6)O5 trigonal bipyramid, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the fifth V site, V(5) is bonded to one O(5), two equivalent O(10), and two equivalent O(8) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(5)O5 trigonal bipyramids, corners with two equivalent V(6)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the sixth V site, V(6) is bonded to one O(4), two equivalent O(8), and two equivalent O(9) atoms to form distorted VO5 trigonal bipyramids that share  a cornercorner with one V(4)O6 octahedra, corners with two equivalent V(5)O5 trigonal bipyramids, corners with two equivalent V(6)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(4) atoms. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), one V(1), and one V(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one V(4), and one V(6) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one V(1), and one V(5) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the sixth O site, O(6) is bonded to four equivalent Ba(2), one V(3), and one V(4) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-57°. In the seventh O site, O(7) is bonded to four equivalent Ba(2), one V(1), and one V(2) atom to form a mixture of distorted edge, face, and corner-sharing OBa4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one V(5), and one V(6) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(6) atoms. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent V(5) atoms. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), one V(2), and one V(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), and two equivalent V(3) atoms. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to two equivalent Ba(2), two equivalent Y(1), and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.955
_cell_length_b   4.042
_cell_length_c   11.987
_cell_angle_alpha   89.995
_cell_angle_beta   89.995
_cell_angle_gamma   90.057
_symmetry_Int_Tables_number   1
_cell_volume   191.624
_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
  O  O2  1  0.500  1.000  1.000  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  1.000  0.500  0.618  1.0
  O  O7  1  0.500  0.000  0.616  1.0
  O  O8  1  0.000  0.500  0.381  1.0
  O  O9  1  0.500  1.000  0.385  1.0
  V  V10  1  0.000  0.000  0.000  1.0
  V  V11  1  0.000  0.000  0.340  1.0
  V  V12  1  1.000  1.000  0.659  1.0
  Y  Y13  1  0.500  0.500  0.500  1.0
[/CIF]
.