DOI: 10.17188/1291080
title: Materials Data on Li2Cu3(CO3)3 by Materials Project

description: Li2Cu3(CO3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four 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 six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six CuO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.17 Å. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.17 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.21 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent CuO4 tetrahedra, and corners with three LiO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.16 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 is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. 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 1.28–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 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+1.33+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+1.33+ and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLiCu2C tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Cu+1.33+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.33+ and one C4+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Cu+1.33+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu+1.33+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cu+1.33+, and one C4+ atom.