Materials Data on LiCaP by Materials Project

Abstract

LiCaP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent P3- atoms to form LiP4 tetrahedra that share corners with eight equivalent CaP5 square pyramids, corners with eight equivalent LiP4 tetrahedra, edges with six equivalent CaP5 square pyramids, and edges with two equivalent LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.57–2.74 Å. Ca2+ is bonded to five equivalent P3- atoms to form CaP5 square pyramids that share corners with eight equivalent CaP5 square pyramids, corners with eight equivalent LiP4 tetrahedra, edges with six equivalent CaP5 square pyramids, and edges with six equivalent LiP4 tetrahedra. There are a spread of Ca–P bond distances ranging from 2.93–3.01 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.