Cs2Ti(PO4)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), 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 one Cs(1), three equivalent Cs(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), and two equivalent P(1) atoms.
Cs2Ti(PO4)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 10-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(3), and four equivalent O(4) atoms. The Cs(1)-O(2) bond length is 3.44 Å. The Cs(1)-O(5) bond length is 3.56 Å. Both Cs(1)-O(1) bond lengths are 3.35 Å. Both Cs(1)-O(3) bond lengths are 3.54 Å. There are two shorter (3.07 Å) and two longer (3.34 Å) Cs(1)-O(4) bond lengths. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to one O(5), two equivalent O(1), two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. The Cs(2)-O(5) bond length is 3.32 Å. Both Cs(2)-O(1) bond lengths are 3.61 Å. Both Cs(2)-O(3) bond lengths are 3.75 Å. Both Cs(2)-O(4) bond lengths are 3.09 Å. There is one shorter (3.05 Å) and two longer (3.77 Å) Cs(2)-O(2) bond lengths. Ti(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. The Ti(1)-O(2) bond length is 1.67 Å. Both Ti(1)-O(1) bond lengths are 2.01 Å. Both Ti(1)-O(3) bond lengths are 1.99 Å. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form corner-sharing PO4 tetrahedra. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.54 Å. The P(1)-O(4) bond length is 1.50 Å. The P(1)-O(5) bond length is 1.64 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), 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 one Cs(1), three equivalent Cs(2), and one Ti(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Cs(1), one Cs(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Cs(1), one Cs(2), and two equivalent P(1) atoms.