Materials Data on VSO4F3 by Materials Project

Abstract

VSO4F3 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two VSO4F3 ribbons oriented in the (1, 0, 0) direction. 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 46°. Both V–O bond lengths are 1.86 Å. There is two shorter (1.77 Å) and two longer (1.95 Å) V–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO2F4 octahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.43 Å) and two longer (1.59 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms.