Materials Data on LiY4Ti4(S2O5)2 by Materials Project

Abstract

LiY4Ti4(S2O5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.88 Å) and two longer (2.14 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 2.86–2.93 Å. There are a spread of Y–O bond distances ranging from 2.42–2.50 Å. Ti+3.75+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. S2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one Ti+3.75+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two equivalent Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Y3+, and two equivalent Ti+3.75+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti+3.75+ atoms.