Materials Data on Li2VSO4F3 by Materials Project

Abstract

Li2VSO4F3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.03 Å) and one longer (2.39 Å) Li–O bond lengths. There are one shorter (1.93 Å) and one longer (2.56 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.02 Å) and one longer (2.29 Å) Li–O bond lengths. There are one shorter (1.97 Å) and one longer (2.61 Å) Li–F bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 2.04 Å. There is two shorter (1.93 Å) and two longer (2.02 Å) V–F bond length. In the second V5+ site, V5+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with two equivalent VO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. Both V–O bond lengths are 2.07 Å. There is two shorter (1.92 Å) and two longer (1.98 Å) V–F bond length. S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two VO2F4 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V5+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V5+ atom.