Materials Data on Nd2SO2 by Materials Project

Abstract

Nd2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Nd–S bond lengths are 3.00 Å. There are three shorter (2.38 Å) and one longer (2.39 Å) Nd–O bond lengths. S2- is bonded to six equivalent Nd3+ atoms to form distorted SNd6 octahedra that share corners with twelve equivalent ONd4 tetrahedra, edges with six equivalent SNd6 octahedra, and edges with six equivalent ONd4 tetrahedra. O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent SNd6 octahedra, corners with six equivalent ONd4 tetrahedra, edges with three equivalent SNd6 octahedra, and edges with three equivalent ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.