Materials Data on Y2Ti2S2O5 by Materials Project

Abstract

Y2Ti2O5S2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four O2- atoms. There are four shorter (2.83 Å) and one longer (2.96 Å) Y–S bond lengths. There are two shorter (2.45 Å) and two longer (2.46 Å) Y–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There is one shorter (1.81 Å) and four longer (1.96 Å) Ti–O bond length. S2- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ti4+ atoms.