Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO2F4 octahedra, an edgeedge with one VO6 octahedra, and edges with eleven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. Both Li–O bond lengths are 2.18 Å. There are two shorter (2.02 Å) and two longer (2.09 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO2F4 octahedra, edges with five equivalent VO6 octahedra, and edges with seven LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are two shorter (2.04 Å) and two longer (2.35 Å) Li–O bond lengths. Both Li–F bond lengths are 2.02 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO2F4 octahedra, edges with six LiO2F4 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of V–O bond distances ranging from 1.99–2.14 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 corners with two equivalent FLi6 octahedra, corners with four OLi4V2 octahedra, edges with five equivalent FLi6 octahedra, and edges with seven OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four equivalent V3+ atoms to form OLi2V4 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi4V2 octahedra, an edgeedge with one FLi6 octahedra, and edges with eleven OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi4V2 octahedra, edges with six OLi4V2 octahedra, and edges with six equivalent FLi6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.