Materials Data on KAsO3 by Materials Project

Abstract

KAsO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.15 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–2.92 Å. As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.67–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent As5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one As5+ atom.