Materials Data on Li3Zn2SbO6 by Materials Project

Abstract

Li3Zn2SbO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m 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 two equivalent SbO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.18–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are four shorter (2.15 Å) and two longer (2.33 Å) Li–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent ZnO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Zn–O bond distances ranging from 2.14–2.18 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Zn2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Zn2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Zn2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Zn2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–5°.