Materials Data on Li2Bi(BO3)2 by Materials Project

Abstract

Li2Bi(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Bi is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.62 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one B, and one Bi atom. In the second O site, O is bonded in a 2-coordinate geometry to one Li, one B, and one Bi atom. In the third O site, O is bonded in a 4-coordinate geometry to two Li, one B, and one Bi atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, one B, and two equivalent Bi atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Li, one B, and one Bi atom. In the sixth O site, O is bonded in a distorted linear geometry to one Li, one B, and two equivalent Bi atoms.