LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Y(1) is bonded in a 9-coordinate geometry to five equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded to one S(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. S(1) is bonded to five equivalent Y(1) and one Ti(1) atom to form distorted SY5Ti pentagonal pyramids that share corners with four equivalent S(1)Y5Ti pentagonal pyramids, corners with six equivalent O(2)LiY2Ti2 trigonal bipyramids, edges with eight equivalent S(1)Y5Ti pentagonal pyramids, and faces with two equivalent O(2)LiY2Ti2 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with six equivalent S(1)Y5Ti pentagonal pyramids, corners with five equivalent O(2)LiY2Ti2 trigonal bipyramids, and faces with two equivalent S(1)Y5Ti pentagonal pyramids. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ti(1) atoms.
LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. Both Li(1)-O(2) bond lengths are 2.08 Å. Both Li(1)-O(3) bond lengths are 1.98 Å. Y(1) is bonded in a 9-coordinate geometry to five equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. There are four shorter (2.90 Å) and one longer (2.91 Å) Y(1)-S(1) bond length. Both Y(1)-O(1) bond lengths are 2.42 Å. Both Y(1)-O(2) bond lengths are 2.51 Å. Ti(1) is bonded to one S(1), one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti(1)-S(1) bond length is 2.67 Å. The Ti(1)-O(3) bond length is 1.90 Å. Both Ti(1)-O(1) bond lengths are 1.97 Å. Both Ti(1)-O(2) bond lengths are 1.99 Å. S(1) is bonded to five equivalent Y(1) and one Ti(1) atom to form distorted SY5Ti pentagonal pyramids that share corners with four equivalent S(1)Y5Ti pentagonal pyramids, corners with six equivalent O(2)LiY2Ti2 trigonal bipyramids, edges with eight equivalent S(1)Y5Ti pentagonal pyramids, and faces with two equivalent O(2)LiY2Ti2 trigonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Y(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Li(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with six equivalent S(1)Y5Ti pentagonal pyramids, corners with five equivalent O(2)LiY2Ti2 trigonal bipyramids, and faces with two equivalent S(1)Y5Ti pentagonal pyramids. In the third O site, O(3) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent Ti(1) atoms.