NbV2TlO8 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra and corners with three equivalent V(2)O4 tetrahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. In the second V site, V(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-30°. Tl(1) is bonded in a single-bond geometry to one O(5) atom. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(1) atom. In the second O site, O(4) is bonded in a linear geometry to one Nb(1) and one V(2) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to one V(1) and one Tl(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(2) atom.
NbV2TlO8 crystallizes in the orthorhombic Pnma space group. Nb(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra and corners with three equivalent V(2)O4 tetrahedra. The Nb(1)-O(3) bond length is 1.97 Å. The Nb(1)-O(4) bond length is 1.99 Å. Both Nb(1)-O(1) bond lengths are 2.02 Å. Both Nb(1)-O(2) bond lengths are 1.97 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form VO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-37°. The V(1)-O(3) bond length is 1.76 Å. The V(1)-O(5) bond length is 1.63 Å. Both V(1)-O(1) bond lengths are 1.75 Å. In the second V site, V(2) is bonded to one O(4), one O(6), and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with three equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-30°. The V(2)-O(4) bond length is 1.73 Å. The V(2)-O(6) bond length is 1.63 Å. Both V(2)-O(2) bond lengths are 1.76 Å. Tl(1) is bonded in a single-bond geometry to one O(5) atom. The Tl(1)-O(5) bond length is 2.60 Å. There are six inequivalent O sites. In the first O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(1) atom. In the second O site, O(4) is bonded in a linear geometry to one Nb(1) and one V(2) atom. In the third O site, O(5) is bonded in a distorted single-bond geometry to one V(1) and one Tl(1) atom. In the fourth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. In the fifth O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(1) atom. In the sixth O site, O(2) is bonded in a bent 150 degrees geometry to one Nb(1) and one V(2) atom.