CsTi3AlO8 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. In the third Ti site, Ti(3) is bonded to one O(1), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. Al(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Ti(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(1), and two equivalent Al(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(2), and two equivalent Ti(3) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(3), and two equivalent Ti(2) atoms.
CsTi3AlO8 crystallizes in the triclinic P1 space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent O(5), two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms. There is one shorter (3.01 Å) and one longer (3.16 Å) Cs(1)-O(5) bond length. There is one shorter (3.01 Å) and one longer (3.14 Å) Cs(1)-O(6) bond length. There is one shorter (3.03 Å) and one longer (3.14 Å) Cs(1)-O(7) bond length. There is one shorter (3.02 Å) and one longer (3.16 Å) Cs(1)-O(8) bond length. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. The Ti(1)-O(4) bond length is 2.06 Å. The Ti(1)-O(6) bond length is 1.90 Å. There is one shorter (1.95 Å) and one longer (2.10 Å) Ti(1)-O(1) bond length. There is one shorter (1.92 Å) and one longer (2.06 Å) Ti(1)-O(5) bond length. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(4), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-55°. The Ti(2)-O(2) bond length is 1.88 Å. The Ti(2)-O(7) bond length is 2.11 Å. There is one shorter (1.93 Å) and one longer (2.03 Å) Ti(2)-O(4) bond length. There is one shorter (1.97 Å) and one longer (2.10 Å) Ti(2)-O(8) bond length. In the third Ti site, Ti(3) is bonded to one O(1), one O(8), two equivalent O(3), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Al(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-54°. The Ti(3)-O(1) bond length is 1.98 Å. The Ti(3)-O(8) bond length is 2.02 Å. There is one shorter (1.90 Å) and one longer (2.10 Å) Ti(3)-O(3) bond length. There is one shorter (1.90 Å) and one longer (2.10 Å) Ti(3)-O(7) bond length. Al(1) is bonded to one O(3), one O(5), two equivalent O(2), and two equivalent O(6) atoms to form AlO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. The Al(1)-O(3) bond length is 1.89 Å. The Al(1)-O(5) bond length is 1.98 Å. Both Al(1)-O(2) bond lengths are 1.97 Å. There is one shorter (1.97 Å) and one longer (2.00 Å) Al(1)-O(6) bond length. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ti(3) and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Cs(1), two equivalent Ti(1), and one Al(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(1), and two equivalent Al(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(2), and two equivalent Ti(3) atoms. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to two equivalent Cs(1), one Ti(3), and two equivalent Ti(2) atoms.