Materials Data on KAlH2CO5 by Materials Project

Abstract

KAlCH2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.92 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.