Materials Data on Li4Co(PO4)2 by Materials Project

Abstract

Li4Co(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.64 Å. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.04–2.48 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+, one Co2+, and one P5+ atom to form corner-sharing OLi2CoP trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Co2+, and one P5+ atom.