Materials Data on LiCe(C2O5)2 by Materials Project

Abstract

LiCe(C2O5)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. Ce3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.08–2.87 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ce3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.36 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Ce3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ce3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and one C4+ atom.