Materials Data on Li3Si2BiO7 by Materials Project

Abstract

Li3Si2BiO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent BiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.38 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BiO6 octahedra, corners with three equivalent LiO5 square pyramids, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent LiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Si4+, and one Bi3+ atom.