Materials Data on Sr(Li2P)2 by Materials Project

Abstract

Li4SrP2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Li–P bond lengths are 2.49 Å. In the second Li1+ site, Li1+ is bonded to four equivalent P3- atoms to form distorted LiP4 tetrahedra that share corners with nine equivalent SrP6 octahedra, corners with six equivalent LiP4 tetrahedra, edges with three equivalent LiP4 tetrahedra, and a faceface with one SrP6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are one shorter (2.55 Å) and three longer (2.75 Å) Li–P bond lengths. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with eighteen equivalent LiP4 tetrahedra, edges with six equivalent SrP6 octahedra, and faces with two equivalent LiP4 tetrahedra. All Sr–P bond lengths are 3.22 Å. P3- is bonded in a 4-coordinate geometry to seven Li1+ and three equivalent Sr2+ atoms.