Materials Data on LiBi2(PO4)3 by Materials Project

Abstract

LiBi2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.61 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.43 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi4+ and one P5+ atom.