Materials Data on KV2SeO7 by Materials Project

Abstract

KV2SeO7 crystallizes in the orthorhombic Pnma 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 2.80–3.29 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.66–2.23 Å. In the second V+4.50+ site, V+4.50+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of V–O bond distances ranging from 1.69–1.86 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.78 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one V+4.50+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V+4.50+, and one Se4+ atom.