Materials Data on V2(SO4)3 by Materials Project

Abstract

V2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.06 Å. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the second S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–42°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. In the third S+4.67+ site, S+4.67+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of S–O bond distances ranging from 1.47–1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one S+4.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S+4.67+ atom.