Materials Data on Li3Yb2(BO3)3 by Materials Project

Abstract

Li3Yb2(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 five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.59 Å. In the second Li1+ site, Li1+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.52 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.36–2.69 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.86 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 two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 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 (1.37 Å) and two longer (1.38 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Yb3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two Yb3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Yb3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Yb3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two equivalent Yb3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Yb3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, two Yb3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Yb3+, and one B3+ atom.