Materials Data on LiCuCO3 by Materials Project

Abstract

LiCuCO3 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of two LiCuCO3 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (2.01 Å) Li–O bond length. Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom.