Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 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 trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.87 Å) Li–O bond length. In the third 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 2.15–2.63 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.38–1.44 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 5-coordinate geometry to four Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one C4+ atom.