Materials Data on Li5BiO4 by Materials Project

Abstract

Li5BiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 51–57°. In the fourth O2- site, O2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 51–57°.