Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.05 Å) and three longer (2.26 Å) Li–O bond lengths. 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 1.99–2.34 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.43 Å) and one longer (1.45 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one C4+ atom.