Materials Data on Gd2SO2 by Materials Project

Abstract

Gd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Gd–S bond lengths are 2.92 Å. There are three shorter (2.31 Å) and one longer (2.34 Å) Gd–O bond lengths. S2- is bonded to six equivalent Gd3+ atoms to form distorted SGd6 octahedra that share corners with twelve equivalent OGd4 tetrahedra, edges with six equivalent SGd6 octahedra, and edges with six equivalent OGd4 tetrahedra. O2- is bonded to four equivalent Gd3+ atoms to form OGd4 tetrahedra that share corners with six equivalent SGd6 octahedra, corners with six equivalent OGd4 tetrahedra, edges with three equivalent SGd6 octahedra, and edges with three equivalent OGd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.