NbVO4 is trigonal omega-derived structured and crystallizes in the tetragonal I-4m2 space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped 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.
NbVO4 is trigonal omega-derived structured and crystallizes in the tetragonal I-4m2 space group. Nb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra and edges with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. Both Nb(1)-O(2) bond lengths are 2.03 Å. All Nb(1)-O(1) bond lengths are 2.01 Å. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted VO6 octahedra that share corners with four equivalent V(1)O6 octahedra and edges with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles are 25°. Both V(1)-O(1) bond lengths are 2.12 Å. All V(1)-O(2) bond lengths are 2.02 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped 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.