Materials Data on Li(Co3P2)2 by Materials Project

Abstract

LiCo6P4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent P3- atoms to form distorted LiP6 pentagonal pyramids that share corners with twelve equivalent CoP5 trigonal bipyramids, edges with six equivalent CoP4 tetrahedra, edges with six equivalent CoP5 trigonal bipyramids, and faces with two equivalent LiP6 pentagonal pyramids. All Li–P bond lengths are 2.67 Å. There are two inequivalent Co+1.83+ sites. In the first Co+1.83+ site, Co+1.83+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent LiP6 pentagonal pyramids, edges with two equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are two shorter (2.18 Å) and two longer (2.25 Å) Co–P bond lengths. In the second Co+1.83+ site, Co+1.83+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four equivalent LiP6 pentagonal pyramids, corners with six equivalent CoP4 tetrahedra, corners with six equivalent CoP5 trigonal bipyramids, edges with two equivalent LiP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are one shorter (2.30 Å) and four longer (2.31 Å) Co–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Li1+ and six Co+1.83+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Co+1.83+ atoms.