NbVO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. In the second V site, V(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(2), one V(1), and one V(2) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom.
NbVO4 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. The Nb(1)-O(3) bond length is 1.97 Å. The Nb(1)-O(4) bond length is 2.07 Å. The Nb(1)-O(5) bond length is 1.97 Å. The Nb(1)-O(6) bond length is 2.08 Å. Both Nb(1)-O(1) bond lengths are 2.00 Å. In the second Nb site, Nb(2) is bonded to one O(3), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with four equivalent V(1)O6 octahedra, corners with four equivalent V(2)O6 octahedra, and edges with two equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. The Nb(2)-O(3) bond length is 2.11 Å. The Nb(2)-O(4) bond length is 1.95 Å. The Nb(2)-O(5) bond length is 2.10 Å. The Nb(2)-O(6) bond length is 1.95 Å. Both Nb(2)-O(2) bond lengths are 2.00 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-52°. The V(1)-O(4) bond length is 2.04 Å. The V(1)-O(6) bond length is 2.04 Å. Both V(1)-O(1) bond lengths are 1.96 Å. Both V(1)-O(2) bond lengths are 2.00 Å. In the second V site, V(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. The V(2)-O(3) bond length is 2.02 Å. The V(2)-O(5) bond length is 2.02 Å. Both V(2)-O(1) bond lengths are 2.04 Å. Both V(2)-O(2) bond lengths are 2.00 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Nb(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Nb(2), one V(1), and one V(2) 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(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Nb(1), one Nb(2), and one V(1) atom.