MgTi2(PS3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form MgS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra and edges with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms to form distorted TiS6 octahedra that share corners with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. In the second Ti site, Ti(2) is bonded to two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms to form TiS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(6) atom. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(3), and one S(5) atom. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one P(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(2), and one P(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one P(1) atom. In the fifth S site, S(5) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the sixth S site, S(6) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom.
MgTi2(PS3)4 crystallizes in the monoclinic C2 space group. Mg(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form MgS6 octahedra that share corners with two equivalent Ti(1)S6 octahedra and edges with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Mg(1)-S(1) bond lengths are 2.72 Å. Both Mg(1)-S(3) bond lengths are 2.70 Å. Both Mg(1)-S(4) bond lengths are 2.69 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(5) atoms to form distorted TiS6 octahedra that share corners with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 14°. Both Ti(1)-S(1) bond lengths are 2.70 Å. Both Ti(1)-S(2) bond lengths are 2.42 Å. Both Ti(1)-S(5) bond lengths are 2.48 Å. In the second Ti site, Ti(2) is bonded to two equivalent S(3), two equivalent S(4), and two equivalent S(6) atoms to form TiS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra. Both Ti(2)-S(3) bond lengths are 2.57 Å. Both Ti(2)-S(4) bond lengths are 2.51 Å. Both Ti(2)-S(6) bond lengths are 2.42 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a 3-coordinate geometry to one S(2), one S(4), and one S(6) atom. The P(1)-S(2) bond length is 2.04 Å. The P(1)-S(4) bond length is 2.07 Å. The P(1)-S(6) bond length is 2.04 Å. In the second P site, P(2) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(3), and one S(5) atom. The P(2)-S(1) bond length is 2.04 Å. The P(2)-S(3) bond length is 2.07 Å. The P(2)-S(5) bond length is 2.01 Å. There are six inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(1), and one P(2) atom. In the second S site, S(2) is bonded in a water-like geometry to one Ti(1) and one P(1) atom. In the third S site, S(3) is bonded in a trigonal non-coplanar geometry to one Mg(1), one Ti(2), and one P(2) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to one Mg(1), one Ti(2), and one P(1) atom. In the fifth S site, S(5) is bonded in an L-shaped geometry to one Ti(1) and one P(2) atom. In the sixth S site, S(6) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom.