Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Li4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.31 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 1.90–2.32 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.40 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Li1+ and one C4+ atom.