Materials Data on Li2BeSiO4 by Materials Project

Abstract

Li2BeSiO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent BeO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Be–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with eight LiO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form corner-sharing OLi2BeSi tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form corner-sharing OLi2BeSi tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form distorted corner-sharing OLi2BeSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Be2+, and one Si4+ atom to form distorted corner-sharing OLi2BeSi tetrahedra.