Ti3PO7 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent Ti(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. P(1) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti(1) and one P(1) atom.
Ti3PO7 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent Ti(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. The Ti(1)-O(1) bond length is 2.02 Å. The Ti(1)-O(3) bond length is 2.20 Å. All Ti(1)-O(2) bond lengths are 1.95 Å. P(1) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids. The P(1)-O(3) bond length is 1.61 Å. All P(1)-O(1) bond lengths are 1.53 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti(1) and one P(1) atom.