V3BO6 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with eight equivalent V(2)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-62°. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-62°. B(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one V(1), two equivalent V(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one B(1) atom.
V3BO6 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with eight equivalent V(2)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-62°. The V(1)-O(2) bond length is 2.07 Å. The V(1)-O(4) bond length is 2.11 Å. Both V(1)-O(1) bond lengths are 1.88 Å. Both V(1)-O(3) bond lengths are 2.12 Å. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent V(1)O6 octahedra, corners with two equivalent B(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and  an edgeedge with one B(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-62°. The V(2)-O(2) bond length is 2.07 Å. The V(2)-O(4) bond length is 2.14 Å. There is one shorter (1.88 Å) and one longer (1.94 Å) V(2)-O(1) bond length. There is one shorter (2.04 Å) and one longer (2.07 Å) V(2)-O(3) bond length. B(1) is bonded to one O(2), one O(4), and two equivalent O(3) atoms to form BO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. The B(1)-O(2) bond length is 1.50 Å. The B(1)-O(4) bond length is 1.44 Å. Both B(1)-O(3) bond lengths are 1.51 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(1) and two equivalent V(2) atoms. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one V(1), two equivalent V(2), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one V(1), two equivalent V(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one V(1), two equivalent V(2), and one B(1) atom.