Materials Data on Li6(CoO2)5 by Materials Project

Abstract

Li6(CoO2)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.89 Å. In the second Co+2.80+ site, Co+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.86 Å. In the third Co+2.80+ site, Co+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.94–2.00 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.84 Å) and one longer (1.87 Å) Co–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Co+2.80+ atoms to form distorted OLi3Co2 trigonal bipyramids that share a cornercorner with one OLi3Co2 square pyramid, corners with three OLi2Co2 tetrahedra, an edgeedge with one OLi3Co2 square pyramid, and an edgeedge with one OLi3Co2 trigonal bipyramid. In the second O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Co+2.80+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi2Co2 tetrahedra. In the fourth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Co+2.80+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and two Co+2.80+ atoms to form distorted OLi3Co2 trigonal bipyramids that share corners with two OLi2Co2 tetrahedra, an edgeedge with one OLi3Co2 square pyramid, an edgeedge with one OLi2Co2 tetrahedra, and an edgeedge with one OLi3Co2 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Co+2.80+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Co+2.80+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and two Co+2.80+ atoms to form distorted OLi3Co2 square pyramids that share corners with two OLi2Co2 tetrahedra, an edgeedge with one OLi3Co2 square pyramid, an edgeedge with one OLi2Co2 tetrahedra, and an edgeedge with one OLi3Co2 trigonal bipyramid. In the ninth O2- site, O2- is bonded to three Li1+ and two Co+2.80+ atoms to form distorted OLi3Co2 square pyramids that share corners with three OLi2Co2 tetrahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, an edgeedge with one OLi3Co2 square pyramid, and an edgeedge with one OLi3Co2 trigonal bipyramid. In the tenth O2- site, O2- is bonded to two Li1+ and two Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi2Co2 tetrahedra.