Materials Data on Li3Bi(BO3)2 by Materials Project

Abstract

Li3Bi(BO3)2 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 1.92–2.50 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.71 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.25 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. Bi3+ is bonded to seven O2- atoms to form distorted corner-sharing BiO7 pentagonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.30–2.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.