Materials Data on LiSbO3 by Materials Project

Abstract

LiSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with eight equivalent SbO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with eight equivalent LiO4 tetrahedra and edges with three equivalent SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Sb5+ atoms to form distorted edge-sharing OLi2Sb2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sb5+ atoms.