Materials Data on KAlCO5 by Materials Project

Abstract

KAlCO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.89–3.00 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.86 Å) and two longer (1.97 Å) Al–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one C atom. In the third O site, O is bonded in a distorted water-like geometry to one K and two equivalent Al atoms.