Materials Data on LiVF5 by Materials Project

Abstract

LiVF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Li–F bond distances ranging from 1.88–1.97 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent VF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of V–F bond distances ranging from 1.82–1.97 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.