Materials Data on K3ClO by Materials Project

Abstract

K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.