YVO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent V(1)O5 trigonal bipyramids, edges with three equivalent Y(1)O7 pentagonal bipyramids, and edges with three equivalent V(1)O5 trigonal bipyramids. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(4) atoms. V(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form VO5 trigonal bipyramids that share corners with two equivalent Y(1)O7 pentagonal bipyramids, corners with six equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Y(1)O7 pentagonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent V(1) atoms to form distorted OYV3 trigonal pyramids that share corners with six equivalent O(3)Y3V tetrahedra, corners with three equivalent O(1)YV3 trigonal pyramids, corners with three equivalent O(2)YV3 trigonal pyramids, and edges with three equivalent O(4)Y3V tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent V(1) atoms to form OYV3 trigonal pyramids that share corners with six equivalent O(4)Y3V tetrahedra, corners with six equivalent O(1)YV3 trigonal pyramids, and edges with three equivalent O(3)Y3V tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one V(1) atom to form distorted OY3V tetrahedra that share corners with four equivalent O(4)Y3V tetrahedra, corners with six equivalent O(3)Y3V tetrahedra, corners with four equivalent O(1)YV3 trigonal pyramids, edges with three equivalent O(4)Y3V tetrahedra, and  an edgeedge with one O(2)YV3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one V(1) atom to form OY3V tetrahedra that share corners with four equivalent O(3)Y3V tetrahedra, corners with six equivalent O(4)Y3V tetrahedra, corners with two equivalent O(2)YV3 trigonal pyramids, edges with three equivalent O(3)Y3V tetrahedra, and edges with two equivalent O(1)YV3 trigonal pyramids.
YVO3 crystallizes in the hexagonal P6_3cm space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1), three equivalent O(3), and three equivalent O(4) atoms to form distorted YO7 pentagonal bipyramids that share corners with three equivalent V(1)O5 trigonal bipyramids, edges with three equivalent Y(1)O7 pentagonal bipyramids, and edges with three equivalent V(1)O5 trigonal bipyramids. The Y(1)-O(1) bond length is 2.47 Å. All Y(1)-O(3) bond lengths are 2.37 Å. All Y(1)-O(4) bond lengths are 2.26 Å. In the second Y site, Y(2) is bonded in a 7-coordinate geometry to one O(2), three equivalent O(3), and three equivalent O(4) atoms. The Y(2)-O(2) bond length is 2.52 Å. All Y(2)-O(3) bond lengths are 2.35 Å. All Y(2)-O(4) bond lengths are 2.28 Å. V(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form VO5 trigonal bipyramids that share corners with two equivalent Y(1)O7 pentagonal bipyramids, corners with six equivalent V(1)O5 trigonal bipyramids, and edges with two equivalent Y(1)O7 pentagonal bipyramids. The V(1)-O(2) bond length is 2.07 Å. The V(1)-O(3) bond length is 1.92 Å. The V(1)-O(4) bond length is 2.06 Å. Both V(1)-O(1) bond lengths are 2.07 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Y(1) and three equivalent V(1) atoms to form distorted OYV3 trigonal pyramids that share corners with six equivalent O(3)Y3V tetrahedra, corners with three equivalent O(1)YV3 trigonal pyramids, corners with three equivalent O(2)YV3 trigonal pyramids, and edges with three equivalent O(4)Y3V tetrahedra. In the second O site, O(2) is bonded to one Y(2) and three equivalent V(1) atoms to form OYV3 trigonal pyramids that share corners with six equivalent O(4)Y3V tetrahedra, corners with six equivalent O(1)YV3 trigonal pyramids, and edges with three equivalent O(3)Y3V tetrahedra. In the third O site, O(3) is bonded to one Y(2), two equivalent Y(1), and one V(1) atom to form distorted OY3V tetrahedra that share corners with four equivalent O(4)Y3V tetrahedra, corners with six equivalent O(3)Y3V tetrahedra, corners with four equivalent O(1)YV3 trigonal pyramids, edges with three equivalent O(4)Y3V tetrahedra, and  an edgeedge with one O(2)YV3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Y(2), two equivalent Y(1), and one V(1) atom to form OY3V tetrahedra that share corners with four equivalent O(3)Y3V tetrahedra, corners with six equivalent O(4)Y3V tetrahedra, corners with two equivalent O(2)YV3 trigonal pyramids, edges with three equivalent O(3)Y3V tetrahedra, and edges with two equivalent O(1)YV3 trigonal pyramids.