Materials Data on LiCuCO3 by Materials Project

Abstract

LiCuCO3 crystallizes in the monoclinic Pc 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 O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.85 Å) and two longer (1.86 Å) Li–O bond length. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.33 Å. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.66 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one C4+ atom.