Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 is Matlockite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 1.91–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.93 Å) and one longer (2.18 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with eight equivalent LiO4 tetrahedra. There are a spread of C–O bond distances ranging from 1.41–1.44 Å. There are three 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 4-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom.