YV3O6 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1) and three equivalent O(4) atoms to form YO4 tetrahedra that share corners with three equivalent V(3)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. In the second Y site, Y(2) is bonded to one O(2) and three equivalent O(6) atoms to form YO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share  a cornercorner with one Y(2)O4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent Y(2)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. In the third V site, V(3) is bonded to six equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. In the fourth V site, V(4) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent Y(2)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded to one Y(2) and three equivalent V(1) atoms to form a mixture of corner and edge-sharing OYV3 tetrahedra. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to three equivalent V(2) atoms. In the fourth O site, O(4) is bonded to one Y(1), one V(3), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OYV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded to one Y(2), one V(4), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OYV3 tetrahedra.
YV3O6 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one O(1) and three equivalent O(4) atoms to form YO4 tetrahedra that share corners with three equivalent V(3)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-65°. The Y(1)-O(1) bond length is 2.15 Å. All Y(1)-O(4) bond lengths are 2.14 Å. In the second Y site, Y(2) is bonded to one O(2) and three equivalent O(6) atoms to form YO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with six equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-62°. The Y(2)-O(2) bond length is 2.09 Å. All Y(2)-O(6) bond lengths are 2.16 Å. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share  a cornercorner with one Y(2)O4 tetrahedra, corners with three equivalent Y(1)O4 tetrahedra,  an edgeedge with one V(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. The V(1)-O(1) bond length is 2.16 Å. The V(1)-O(2) bond length is 2.09 Å. Both V(1)-O(4) bond lengths are 2.12 Å. Both V(1)-O(5) bond lengths are 1.98 Å. In the second V site, V(2) is bonded to two equivalent O(3) and four equivalent O(6) atoms to form VO6 octahedra that share corners with four equivalent Y(2)O4 tetrahedra, edges with two equivalent V(4)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. Both V(2)-O(3) bond lengths are 2.02 Å. All V(2)-O(6) bond lengths are 2.12 Å. In the third V site, V(3) is bonded to six equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Y(1)O4 tetrahedra and edges with six equivalent V(1)O6 octahedra. All V(3)-O(4) bond lengths are 2.03 Å. In the fourth V site, V(4) is bonded to three equivalent O(5) and three equivalent O(6) atoms to form VO6 octahedra that share corners with three equivalent Y(2)O4 tetrahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. All V(4)-O(5) bond lengths are 2.07 Å. All V(4)-O(6) bond lengths are 2.11 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Y(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded to one Y(2) and three equivalent V(1) atoms to form a mixture of corner and edge-sharing OYV3 tetrahedra. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to three equivalent V(2) atoms. In the fourth O site, O(4) is bonded to one Y(1), one V(3), and two equivalent V(1) atoms to form a mixture of corner and edge-sharing OYV3 tetrahedra. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one V(4) and two equivalent V(1) atoms. In the sixth O site, O(6) is bonded to one Y(2), one V(4), and two equivalent V(2) atoms to form a mixture of distorted corner and edge-sharing OYV3 tetrahedra.