Materials Data on V2S3O14 by Materials Project

Abstract

V2S3O14 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.44 Å) and two longer (1.56 Å) S–O bond length. There are six 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. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S6+ atom.