Materials Data on LiZnFeO3 by Materials Project

Abstract

LiFeZnO3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with five equivalent FeO6 octahedra, and edges with five equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with five equivalent LiO6 octahedra, and edges with five equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, edges with five equivalent LiO6 octahedra, and edges with five equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.