Materials Data on Li2BSbO4 by Materials Project

Abstract

Li2BSbO4 is Clathrate-derived structured and crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra, corners with two equivalent SbO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SbO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with six LiO4 tetrahedra and corners with two equivalent SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one B3+ atom to form distorted corner-sharing OLi3B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two equivalent Sb3+ atoms.