CsTl3O5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second Tl site, Tl(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(1) atoms. In the second O site, O(1) is bonded to one Tl(1), two equivalent Tl(3), and three equivalent Tl(2) atoms to form distorted edge-sharing OTl6 octahedra. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(2) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Tl(1), and two equivalent Tl(3) atoms. In the fifth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(2), and two equivalent Tl(1) atoms.
CsTl3O5 crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 7-coordinate geometry to one O(3), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. The Cs(1)-O(3) bond length is 3.08 Å. Both Cs(1)-O(2) bond lengths are 3.27 Å. Both Cs(1)-O(4) bond lengths are 3.15 Å. Both Cs(1)-O(5) bond lengths are 3.12 Å. There are three inequivalent Tl sites. In the first Tl site, Tl(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. The Tl(1)-O(1) bond length is 2.42 Å. The Tl(1)-O(3) bond length is 2.19 Å. Both Tl(1)-O(4) bond lengths are 2.32 Å. Both Tl(1)-O(5) bond lengths are 2.30 Å. In the second Tl site, Tl(2) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. The Tl(2)-O(4) bond length is 2.19 Å. Both Tl(2)-O(2) bond lengths are 2.28 Å. There is one shorter (2.29 Å) and two longer (2.45 Å) Tl(2)-O(1) bond lengths. In the third Tl site, Tl(3) is bonded in a 6-coordinate geometry to one O(2), one O(5), two equivalent O(1), and two equivalent O(3) atoms. The Tl(3)-O(2) bond length is 2.19 Å. The Tl(3)-O(5) bond length is 2.15 Å. Both Tl(3)-O(1) bond lengths are 2.72 Å. Both Tl(3)-O(3) bond lengths are 2.19 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(1) atoms. In the second O site, O(1) is bonded to one Tl(1), two equivalent Tl(3), and three equivalent Tl(2) atoms to form distorted edge-sharing OTl6 octahedra. In the third O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(3), and two equivalent Tl(2) atoms. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to one Cs(1), one Tl(1), and two equivalent Tl(3) atoms. In the fifth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Cs(1), one Tl(2), and two equivalent Tl(1) atoms.