Materials Data on K3AlO3 by Materials Project

Abstract

K3AlO3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.87 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the third K1+ site, K1+ is bonded to four equivalent O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent KO4 tetrahedra. There are two shorter (2.77 Å) and two longer (2.80 Å) K–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent KO4 tetrahedra and an edgeedge with one AlO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Al3+ atoms.