Materials Data on KVH2SO7 by Materials Project

Abstract

KVH2SO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+, one V5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom.