Materials Data on LiBi(BO3)2 by Materials Project

Abstract

LiBi(BO3)2 is Calcite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Li–O bond distances ranging from 2.13–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Bi–O bond lengths are 2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one B3+, and one Bi5+ atom.