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.
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. Both Ba(1)-O(1) bond lengths are 2.80 Å. Both Ba(1)-O(2) bond lengths are 2.79 Å. Both Ba(1)-O(4) bond lengths are 3.32 Å. Both Ba(1)-O(5) bond lengths are 3.33 Å. All Ba(1)-O(3) bond lengths are 2.83 Å. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(4) and four equivalent O(5) atoms. All Y(1)-O(4) bond lengths are 2.44 Å. All Y(1)-O(5) bond lengths are 2.44 Å. 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. Both V(1)-O(1) bond lengths are 1.99 Å. Both V(1)-O(2) bond lengths are 2.00 Å. Both V(1)-O(3) bond lengths are 2.21 Å. 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. The V(2)-O(3) bond length is 1.89 Å. Both V(2)-O(4) bond lengths are 2.06 Å. Both V(2)-O(5) bond lengths are 2.06 Å. 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.