Materials Data on LiSbO3 by Materials Project

Abstract

LiSbO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SbO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Li–O bond distances ranging from 2.11–2.34 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four LiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are four shorter (2.02 Å) and two longer (2.03 Å) Sb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and two Sb5+ atoms to form a mixture of distorted corner and edge-sharing OLi2Sb2 trigonal pyramids.