Materials Data on LiV2F7 by Materials Project

Abstract

LiV2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five VF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 1.90–2.01 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form distorted VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–F bond distances ranging from 1.86–2.20 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with three VF6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of V–F bond distances ranging from 1.87–2.13 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three V3+ atoms.