CaTi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom.
CaTi2(PO5)2 crystallizes in the orthorhombic Fdd2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Both Ca(1)-O(1) bond lengths are 2.77 Å. Both Ca(1)-O(3) bond lengths are 2.40 Å. Both Ca(1)-O(4) bond lengths are 2.75 Å. Both Ca(1)-O(5) bond lengths are 2.43 Å. Ti(1) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. The Ti(1)-O(1) bond length is 2.04 Å. The Ti(1)-O(3) bond length is 2.12 Å. The Ti(1)-O(4) bond length is 2.06 Å. The Ti(1)-O(5) bond length is 2.10 Å. There is one shorter (1.72 Å) and one longer (2.02 Å) Ti(1)-O(2) bond length. P(1) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-58°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. The P(1)-O(5) bond length is 1.56 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ca(1), one Ti(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ca(1), one Ti(1), and one P(1) atom.