NbVO4 is Rutile-derived structured and crystallizes in the monoclinic P2_1/c space group. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with six equivalent V(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms.
NbVO4 is Rutile-derived structured and crystallizes in the monoclinic P2_1/c space group. Nb(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with six equivalent V(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The Nb(1)-O(2) bond length is 1.98 Å. The Nb(1)-O(4) bond length is 1.96 Å. There is one shorter (2.03 Å) and one longer (2.10 Å) Nb(1)-O(1) bond length. There is one shorter (2.06 Å) and one longer (2.08 Å) Nb(1)-O(3) bond length. V(1) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. The V(1)-O(1) bond length is 2.00 Å. The V(1)-O(3) bond length is 2.01 Å. There is one shorter (1.97 Å) and one longer (1.99 Å) V(1)-O(2) bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) V(1)-O(4) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one V(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Nb(1) and one V(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms.