Materials Data on Y2USe3 by Materials Project

Abstract

UY2Se3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. U is bonded to six equivalent Se atoms to form USe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent USe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All U–Se bond lengths are 2.89 Å. Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent USe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent USe6 octahedra, and edges with nine equivalent YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.83 Å) and three longer (2.92 Å) Y–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to three equivalent U and three equivalent Y atoms to form a mixture of edge and corner-sharing SeY3U3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 2°.