Materials Data on K3ClO by Materials Project

Abstract

K3OCl is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are two shorter (3.54 Å) and two longer (3.87 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Cl bond distances ranging from 3.57–3.87 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) K–O bond lengths. There are two shorter (3.59 Å) and two longer (3.81 Å) K–Cl bond lengths. O2- is bonded to six K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent ClK12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. Cl1- is bonded to twelve K1+ atoms to form distorted ClK12 cuboctahedra that share corners with twelve equivalent ClK12 cuboctahedra, faces with six equivalent ClK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.