Materials Data on KY2Ti2S2O5 by Materials Project

Abstract

KY2Ti2S2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All K–S bond lengths are 3.47 Å. Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.98 Å. All Y–O bond lengths are 2.31 Å. Ti+3.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.82 Å) and four longer (1.99 Å) Ti–O bond length. S2- is bonded in a distorted body-centered cubic geometry to four equivalent K1+ and four equivalent Y3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Ti+3.50+ atoms to form a mixture of distorted edge and corner-sharing OY2Ti2 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.50+ atoms.