Materials Data on K3ClO by Materials Project

Abstract

K3OCl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four 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 2.65 Å. Both K–Cl bond lengths are 3.38 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) K–O bond lengths. Both K–Cl bond lengths are 3.40 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and two Cl1- atoms. Both K–O bond lengths are 2.64 Å. Both K–Cl bond lengths are 3.50 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. Both K–Cl bond lengths are 3.42 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six K1+ atoms.