Materials Data on LiBiB2O5 by Materials Project

Abstract

LiB2BiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There are a spread of Li–O bond distances ranging from 1.90–2.15 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 is two shorter (1.36 Å) and one longer (1.44 Å) B–O bond length. 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 1.33–1.44 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six equivalent LiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.37–2.39 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.34 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two B3+ and one Bi3+ atom.