TlB3O5 crystallizes in the monoclinic C2/c space group. Tl(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. In the third B site, B(3) is bonded to one O(2), one O(5), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one B(1) and two equivalent B(3) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Tl(1), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Tl(1), one B(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 bent 120 degrees geometry to one Tl(1), one B(2), and one B(3) atom.
TlB3O5 crystallizes in the monoclinic C2/c space group. Tl(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one O(5) atom. The Tl(1)-O(2) bond length is 2.80 Å. The Tl(1)-O(3) bond length is 2.70 Å. The Tl(1)-O(5) bond length is 2.82 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing BO4 tetrahedra. The B(1)-O(1) bond length is 1.52 Å. The B(1)-O(2) bond length is 1.45 Å. The B(1)-O(3) bond length is 1.48 Å. The B(1)-O(4) bond length is 1.45 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(5) atom. The B(2)-O(3) bond length is 1.37 Å. The B(2)-O(4) bond length is 1.36 Å. The B(2)-O(5) bond length is 1.38 Å. In the third B site, B(3) is bonded to one O(2), one O(5), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing BO4 tetrahedra. The B(3)-O(2) bond length is 1.42 Å. The B(3)-O(5) bond length is 1.44 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) B(3)-O(1) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one B(1) and two equivalent B(3) atoms. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Tl(1), one B(1), and one B(3) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Tl(1), one B(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 bent 120 degrees geometry to one Tl(1), one B(2), and one B(3) atom.