Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids. There are a spread of C–O bond distances ranging from 1.39–1.46 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one C4+ atom.