Li2TiS2O crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to two equivalent S(2), three equivalent S(1), and one O(1) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent S(1), three equivalent S(2), and one O(1) atom. Ti(1) is bonded to one S(1), one S(2), and two equivalent O(1) atoms to form distorted corner-sharing TiS2O2 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(2), three equivalent Li(1), and one Ti(1) atom to form a mixture of distorted edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 4-61°. In the second S site, S(2) is bonded to two equivalent Li(1), three equivalent Li(2), and one Ti(1) atom to form a mixture of edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 5-61°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms.
Li2TiS2O crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 1-coordinate geometry to two equivalent S(2), three equivalent S(1), and one O(1) atom. There is one shorter (2.65 Å) and one longer (2.72 Å) Li(1)-S(2) bond length. There are a spread of Li(1)-S(1) bond distances ranging from 2.60-2.95 Å. The Li(1)-O(1) bond length is 2.07 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent S(1), three equivalent S(2), and one O(1) atom. There is one shorter (2.55 Å) and one longer (2.63 Å) Li(2)-S(1) bond length. There are a spread of Li(2)-S(2) bond distances ranging from 2.74-2.82 Å. The Li(2)-O(1) bond length is 2.69 Å. Ti(1) is bonded to one S(1), one S(2), and two equivalent O(1) atoms to form distorted corner-sharing TiS2O2 tetrahedra. The Ti(1)-S(1) bond length is 2.23 Å. The Ti(1)-S(2) bond length is 2.23 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Ti(1)-O(1) bond length. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(2), three equivalent Li(1), and one Ti(1) atom to form a mixture of distorted edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 4-61°. In the second S site, S(2) is bonded to two equivalent Li(1), three equivalent Li(2), and one Ti(1) atom to form a mixture of edge and corner-sharing SLi5Ti octahedra. The corner-sharing octahedral tilt angles range from 5-61°. O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and two equivalent Ti(1) atoms.