Materials Data on LiY2Ti2S2O5 by Materials Project

Abstract

LiY2Ti2S2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.98 Å) and two longer (2.08 Å) Li–O bond lengths. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are four shorter (2.90 Å) and one longer (2.91 Å) Y–S bond lengths. There are two shorter (2.42 Å) and two longer (2.51 Å) Y–O bond lengths. Ti+3.50+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.67 Å. There are a spread of Ti–O bond distances ranging from 1.90–1.99 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.50+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.50+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the third O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Ti+3.50+ atoms.