Materials Data on Li2Bi2B2O7 by Materials Project

Abstract

Li2B2Bi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 1.98–2.72 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 1.93–2.74 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 1.37–1.43 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 1.37–1.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one B3+, and three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+, one B3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+, one B3+, and one Bi3+ atom.