Materials Data on LiVF3 by Materials Project

Abstract

LiVF3 is Ilmenite-like structured and crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.48 Å. V2+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of V–F bond distances ranging from 2.12–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent V2+ atoms. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids.