Materials Data on KAlCl2O by Materials Project

Abstract

KAlOCl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (3.31 Å) and one longer (3.44 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.53 Å. Al3+ is bonded to two equivalent O2- and two Cl1- atoms to form corner-sharing AlCl2O2 tetrahedra. There is one shorter (1.70 Å) and one longer (1.71 Å) Al–O bond length. There are one shorter (2.21 Å) and one longer (2.26 Å) Al–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom.