Materials Data on Li3Y4Ti4(S2O5)2 by Materials Project

Abstract

Li3Y4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.92 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 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 a spread of Y–S bond distances ranging from 2.88–2.97 Å. There are a spread of Y–O bond distances ranging from 2.43–2.49 Å. Ti+3.25+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. The Ti–S bond length is 2.55 Å. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.25+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share a cornercorner with one OLiY2Ti2 trigonal bipyramid, edges with two equivalent OLi3Ti2 square pyramids, and edges with four OLiY2Ti2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Ti+3.25+ atoms. In the third O2- site, O2- is bonded to three Li1+ and two equivalent Ti+3.25+ atoms to form OLi3Ti2 square pyramids that share corners with three equivalent OLi3Ti2 square pyramids and edges with six OLiY2Ti2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.25+ atoms to form distorted OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi3Ti2 square pyramids, and edges with two equivalent OLiY2Ti2 trigonal bipyramids. The O–Li bond length is 2.08 Å.