Materials Data on Li2Cu2C2O7 by Materials Project

Abstract

Li2Cu2C2O7 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 in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.03 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 1.29–1.31 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 1.27–1.32 Å. There are seven 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 distorted see-saw-like geometry to four Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one C4+ atom.