NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. Tl(1) is bonded in a single-bond geometry to one O(3) atom. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one B(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nb(1), one Tl(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Nb(1) and one B(2) atom.
NbTl(BO3)2 crystallizes in the orthorhombic Pna2_1 space group. Nb(1) is bonded to one O(1), one O(3), one O(5), one O(6), and two equivalent O(2) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 27°. The Nb(1)-O(1) bond length is 1.99 Å. The Nb(1)-O(3) bond length is 2.02 Å. The Nb(1)-O(5) bond length is 2.07 Å. The Nb(1)-O(6) bond length is 1.96 Å. There is one shorter (1.82 Å) and one longer (2.21 Å) Nb(1)-O(2) bond length. Tl(1) is bonded in a single-bond geometry to one O(3) atom. The Tl(1)-O(3) bond length is 2.73 Å. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. The B(1)-O(1) bond length is 1.36 Å. The B(1)-O(4) bond length is 1.40 Å. The B(1)-O(5) bond length is 1.36 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(6) atom. The B(2)-O(3) bond length is 1.36 Å. The B(2)-O(4) bond length is 1.39 Å. The B(2)-O(6) bond length is 1.35 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Nb(1) and one B(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Nb(1), one Tl(1), and one B(2) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one B(1) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Nb(1) and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted linear geometry to one Nb(1) and one B(2) atom.