Materials Data on LiCu2C2O7 by Materials Project

Abstract

LiCu2C2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form face-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.99 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.98 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 1.24–1.34 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.34 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cu+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.50+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+2.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one C4+ atom.