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 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 to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with three equivalent CO4 tetrahedra, and a faceface with one CO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.23 Å) and three longer (2.48 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.37 Å) and three longer (1.43 Å) C–O bond length. There are two 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 distorted trigonal pyramidal geometry to three equivalent Li1+ and one C4+ atom.