Cs6Ti2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing TiO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), three equivalent Cs(2), and one Ti(1) atom.
Cs6Ti2O7 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Cs(1)-O(1) bond length is 3.20 Å. The Cs(1)-O(4) bond length is 3.04 Å. There is one shorter (3.12 Å) and one longer (3.14 Å) Cs(1)-O(2) bond length. There is one shorter (3.02 Å) and one longer (3.29 Å) Cs(1)-O(3) bond length. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. The Cs(2)-O(1) bond length is 3.27 Å. The Cs(2)-O(2) bond length is 3.20 Å. The Cs(2)-O(3) bond length is 3.11 Å. There are a spread of Cs(2)-O(4) bond distances ranging from 3.12-3.64 Å. In the third Cs site, Cs(3) is bonded in a 5-coordinate geometry to one O(4), two equivalent O(2), and two equivalent O(3) atoms. The Cs(3)-O(4) bond length is 3.28 Å. There is one shorter (2.98 Å) and one longer (3.04 Å) Cs(3)-O(2) bond length. There is one shorter (2.96 Å) and one longer (3.02 Å) Cs(3)-O(3) bond length. Ti(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing TiO4 tetrahedra. The Ti(1)-O(1) bond length is 1.90 Å. The Ti(1)-O(2) bond length is 1.81 Å. The Ti(1)-O(3) bond length is 1.81 Å. The Ti(1)-O(4) bond length is 1.82 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Cs(1), two equivalent Cs(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Ti(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), two equivalent Cs(3), and one Ti(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(3), three equivalent Cs(2), and one Ti(1) atom.