Materials Data on KV2SbO8 by Materials Project

Abstract

KSbV2O8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.40 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of V–O bond distances ranging from 1.63–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–38°. There are a spread of V–O bond distances ranging from 1.64–1.80 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six VO4 tetrahedra. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+, one V5+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one V5+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Sb5+ atom.