NbVO4 is Rutile-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom.
NbVO4 is Rutile-derived structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The Nb(1)-O(1) bond length is 2.10 Å. The Nb(1)-O(2) bond length is 2.08 Å. The Nb(1)-O(3) bond length is 2.05 Å. The Nb(1)-O(4) bond length is 2.01 Å. The Nb(1)-O(7) bond length is 1.94 Å. The Nb(1)-O(8) bond length is 1.96 Å. In the second Nb site, Nb(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NbO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent V(1)O6 octahedra, and  an edgeedge with one V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The Nb(2)-O(1) bond length is 2.05 Å. The Nb(2)-O(2) bond length is 2.01 Å. The Nb(2)-O(3) bond length is 2.09 Å. The Nb(2)-O(4) bond length is 2.09 Å. The Nb(2)-O(5) bond length is 1.94 Å. The Nb(2)-O(6) bond length is 1.96 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. The V(1)-O(1) bond length is 1.99 Å. The V(1)-O(2) bond length is 2.03 Å. The V(1)-O(5) bond length is 1.96 Å. The V(1)-O(6) bond length is 1.96 Å. The V(1)-O(7) bond length is 2.02 Å. The V(1)-O(8) bond length is 2.01 Å. In the second V site, V(2) is bonded to one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom to form VO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The V(2)-O(3) bond length is 1.99 Å. The V(2)-O(4) bond length is 2.03 Å. The V(2)-O(5) bond length is 2.02 Å. The V(2)-O(6) bond length is 2.01 Å. The V(2)-O(7) bond length is 1.96 Å. The V(2)-O(8) bond length is 1.96 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Nb(2), one V(1), and one V(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom.