Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO5F octahedra, edges with six LiO5F octahedra, and edges with six equivalent VO5F octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 2.02–2.24 Å. The Li–F bond length is 2.58 Å. In the second Li1+ site, Li1+ is bonded to two O2- and four equivalent F1- atoms to form distorted LiO2F4 octahedra that share a cornercorner with one VO5F octahedra, corners with five LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are one shorter (2.02 Å) and one longer (2.60 Å) Li–O bond lengths. There are two shorter (2.02 Å) and two longer (2.05 Å) Li–F bond lengths. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with two LiO5F octahedra, corners with four equivalent VO5F octahedra, edges with two equivalent VO5F octahedra, and edges with ten LiO5F octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. The V–F bond length is 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. F1- is bonded to five Li1+ and one V3+ atom to form distorted FLi5V octahedra that share corners with two OLi4V2 octahedra, corners with four equivalent FLi5V octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°.