Materials Data on Pu2SO2 by Materials Project

Abstract

Pu2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pu3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pu–S bond lengths are 2.89 Å. There are three shorter (2.32 Å) and one longer (2.35 Å) Pu–O bond lengths. S2- is bonded to six equivalent Pu3+ atoms to form distorted SPu6 octahedra that share corners with twelve equivalent OPu4 tetrahedra, edges with six equivalent SPu6 octahedra, and edges with six equivalent OPu4 tetrahedra. O2- is bonded to four equivalent Pu3+ atoms to form OPu4 tetrahedra that share corners with six equivalent SPu6 octahedra, corners with six equivalent OPu4 tetrahedra, edges with three equivalent SPu6 octahedra, and edges with three equivalent OPu4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–51°.