Materials Data on KAlCO6 by Materials Project

Abstract

KAlCO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.09 Å. Al is bonded to five O atoms to form corner-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.74–2.15 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Al, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Al, and one O atom.