Materials Data on LiCuC2O5 by Materials Project
LiCuC2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.18–2.58 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Cu–O bond lengths. 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 1.24–1.44 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 1.25–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+ and two C4+ atoms.