DOI: 10.17188/1304025
title: Materials Data on Li4CoO4 by Materials Project

description: Li4CoO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with three LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.88–2.29 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with four LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.09 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.77–1.88 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.74–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Co4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one Co4+ atom to form OLi3Co trigonal pyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, corners with two equivalent OLi4Co trigonal bipyramids, a cornercorner with one OLi3Co trigonal pyramid, an edgeedge with one OLi6Co pentagonal bipyramid, and an edgeedge with one OLi4Co trigonal bipyramid. In the third O2- site, O2- is bonded to four Li1+ and one Co4+ atom to form distorted OLi4Co trigonal bipyramids that share corners with four equivalent OLi3Co trigonal pyramids and edges with two equivalent OLi6Co pentagonal bipyramids. In the fourth O2- site, O2- is bonded to six Li1+ and one Co4+ atom to form distorted OLi6Co pentagonal bipyramids that share a cornercorner with one OLi4Co trigonal bipyramid, corners with two equivalent OLi3Co trigonal pyramids, edges with three OLi4Co trigonal bipyramids, and edges with two equivalent OLi3Co trigonal pyramids. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Co4+ atom to form distorted OLi4Co trigonal bipyramids that share a cornercorner with one OLi6Co pentagonal bipyramid, an edgeedge with one OLi6Co pentagonal bipyramid, and edges with two equivalent OLi3Co trigonal pyramids.