Materials Data on Li2CuCO4 by Materials Project

Abstract

Li2CuCO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.22 Å. Cu2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.97 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted OLi3C tetrahedra that share corners with three OLi3C tetrahedra and an edgeedge with one OLi2Cu2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OLi2Cu2 tetrahedra.