Cs2TiP4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one O(13), one O(5), one O(7), two equivalent O(12), three equivalent O(11), and three equivalent O(6) atoms. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), three equivalent O(10), and three equivalent O(2) atoms. Ti(1) is bonded to one O(1), one O(12), one O(13), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-42°. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the third P site, P(3) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one P(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cs(2), one Ti(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to three equivalent Cs(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Ti(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(4) atom.
Cs2TiP4O13 crystallizes in the triclinic P-1 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 11-coordinate geometry to one O(13), one O(5), one O(7), two equivalent O(12), three equivalent O(11), and three equivalent O(6) atoms. The Cs(1)-O(13) bond length is 3.23 Å. The Cs(1)-O(5) bond length is 3.66 Å. The Cs(1)-O(7) bond length is 3.29 Å. There is one shorter (3.62 Å) and one longer (3.79 Å) Cs(1)-O(12) bond length. There are a spread of Cs(1)-O(11) bond distances ranging from 3.05-3.70 Å. There are a spread of Cs(1)-O(6) bond distances ranging from 3.06-3.58 Å. In the second Cs site, Cs(2) is bonded in a 9-coordinate geometry to one O(1), one O(4), one O(8), three equivalent O(10), and three equivalent O(2) atoms. The Cs(2)-O(1) bond length is 3.59 Å. The Cs(2)-O(4) bond length is 3.38 Å. The Cs(2)-O(8) bond length is 3.11 Å. There are a spread of Cs(2)-O(10) bond distances ranging from 3.18-3.57 Å. There are a spread of Cs(2)-O(2) bond distances ranging from 2.95-3.22 Å. Ti(1) is bonded to one O(1), one O(12), one O(13), one O(4), one O(7), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The Ti(1)-O(1) bond length is 1.93 Å. The Ti(1)-O(12) bond length is 1.98 Å. The Ti(1)-O(13) bond length is 1.93 Å. The Ti(1)-O(4) bond length is 1.94 Å. The Ti(1)-O(7) bond length is 1.94 Å. The Ti(1)-O(8) bond length is 1.95 Å. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-42°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.48 Å. The P(1)-O(3) bond length is 1.62 Å. The P(1)-O(4) bond length is 1.53 Å. In the second P site, P(2) is bonded to one O(3), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. The P(2)-O(3) bond length is 1.58 Å. The P(2)-O(5) bond length is 1.59 Å. The P(2)-O(6) bond length is 1.47 Å. The P(2)-O(7) bond length is 1.52 Å. In the third P site, P(3) is bonded to one O(10), one O(5), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. The P(3)-O(10) bond length is 1.46 Å. The P(3)-O(5) bond length is 1.60 Å. The P(3)-O(8) bond length is 1.52 Å. The P(3)-O(9) bond length is 1.58 Å. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-40°. The P(4)-O(11) bond length is 1.47 Å. The P(4)-O(12) bond length is 1.52 Å. The P(4)-O(13) bond length is 1.54 Å. The P(4)-O(9) bond length is 1.64 Å. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Cs(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(2), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one P(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to three equivalent Cs(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 2-coordinate geometry to one Cs(2), one Ti(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a single-bond geometry to three equivalent Cs(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to three equivalent Cs(1) and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to two equivalent Cs(1), one Ti(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Ti(1), and one P(4) atom.