Materials Data on LiCu3(CO3)3 by Materials Project

Abstract

LiCu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.05–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.15 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with two LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.19 Å. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.62 Å. There are four 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 1.28–1.33 Å. In the second 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 third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Cu+1.67+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+1.67+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+1.67+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.67+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cu+1.67+, and one C4+ atom.