Materials Data on Li3Ce2(BO3)3 by Materials Project

Abstract

Li3Ce2(BO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the second 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 1.94–2.70 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.45–2.88 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Ce3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ce3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, two equivalent Ce3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ce3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ce3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Ce3+, and one B3+ atom.