Materials Data on Y2SO2 by Materials Project

Abstract

Y2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.89 Å. There are three shorter (2.28 Å) and one longer (2.31 Å) Y–O bond lengths. S2- is bonded to six equivalent Y3+ atoms to form distorted SY6 octahedra that share corners with twelve equivalent OY4 tetrahedra, edges with six equivalent SY6 octahedra, and edges with six equivalent OY4 tetrahedra. O2- is bonded to four equivalent Y3+ atoms to form OY4 tetrahedra that share corners with six equivalent SY6 octahedra, corners with six equivalent OY4 tetrahedra, edges with three equivalent SY6 octahedra, and edges with three equivalent OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.