Materials Data on LiYb(CuP)2 by Materials Project

Abstract

LiYb(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cu1+ and six equivalent P3- atoms to form LiCu6P6 cuboctahedra that share corners with twelve equivalent YbP6 octahedra, faces with six equivalent LiCu6P6 cuboctahedra, and faces with two equivalent YbP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Li–Cu bond lengths are 2.54 Å. All Li–P bond lengths are 2.75 Å. Yb3+ is bonded to six equivalent P3- atoms to form YbP6 octahedra that share corners with twelve equivalent LiCu6P6 cuboctahedra, edges with six equivalent YbP6 octahedra, and faces with two equivalent LiCu6P6 cuboctahedra. All Yb–P bond lengths are 2.92 Å. Cu1+ is bonded in a 7-coordinate geometry to three equivalent Li1+ and four equivalent P3- atoms. There are three shorter (2.34 Å) and one longer (2.59 Å) Cu–P bond lengths. P3- is bonded in a 10-coordinate geometry to three equivalent Li1+, three equivalent Yb3+, and four equivalent Cu1+ atoms.