NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the second V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are eight 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(1) is bonded in a T-shaped geometry to two equivalent Nb(1) and one V(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the sixth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the seventh O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms. In the eighth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms.
NbVO4 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. The Nb(1)-O(3) bond length is 2.01 Å. The Nb(1)-O(4) bond length is 2.01 Å. There is one shorter (1.96 Å) and one longer (2.08 Å) Nb(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.07 Å) Nb(1)-O(2,2) bond length. In the second Nb site, Nb(1) is bonded to one O(3); one O(4); two equivalent O(1); and two O(2,2) atoms to form NbO6 octahedra that share corners with four Nb(1,1)O6 octahedra and edges with four V(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 21°. The Nb(1)-O(3) bond length is 2.01 Å. The Nb(1)-O(4) bond length is 2.01 Å. There is one shorter (1.96 Å) and one longer (2.07 Å) Nb(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.07 Å) Nb(1)-O(2,2) bond length. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. The V(1)-O(1) bond length is 2.10 Å. The V(1)-O(2) bond length is 2.11 Å. There is one shorter (2.00 Å) and one longer (2.07 Å) V(1)-O(3) bond length. There is one shorter (2.01 Å) and one longer (2.06 Å) V(1)-O(4,4) bond length. In the second V site, V(1) is bonded to one O(1); one O(2); two equivalent O(3); and two O(4,4) atoms to form distorted VO6 octahedra that share corners with four V(1,1)O6 octahedra and edges with four Nb(1,1)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. The V(1)-O(1) bond length is 2.11 Å. The V(1)-O(2) bond length is 2.10 Å. There is one shorter (2.00 Å) and one longer (2.06 Å) V(1)-O(3) bond length. There is one shorter (2.01 Å) and one longer (2.06 Å) V(1)-O(4,4) bond length. There are eight 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(1) is bonded in a T-shaped geometry to two equivalent Nb(1) and one V(1) atom. In the third O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fourth O site, O(2) is bonded in a T-shaped geometry to two Nb(1,1) and one V(1) atom. In the fifth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the sixth O site, O(3) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent V(1) atoms. In the seventh O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms. In the eighth O site, O(4) is bonded in a distorted T-shaped geometry to one Nb(1) and two V(1,1) atoms.