LiTiSn(PO4)3 crystallizes in the trigonal R3c space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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 corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. There are four 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 bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom.
LiTiSn(PO4)3 crystallizes in the trigonal R3c space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(4) atoms. All Li(1)-O(3) bond lengths are 2.29 Å. All Li(1)-O(4) bond lengths are 2.35 Å. Ti(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Ti(1)-O(1) bond lengths are 1.94 Å. All Ti(1)-O(3) bond lengths are 2.01 Å. Sn(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form SnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Sn(1)-O(2) bond lengths are 2.01 Å. All Sn(1)-O(4) bond lengths are 2.06 Å. 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 corners with two equivalent Sn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 21-44°. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.53 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.55 Å. There are four 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 bent 150 degrees geometry to one Sn(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Sn(1), and one P(1) atom.