Materials Data on AlO3 by Materials Project

Abstract

AlO3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two AlO3 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is five shorter (1.88 Å) and one longer (1.89 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form distorted edge-sharing AlO6 octahedra. There is four shorter (1.88 Å) and two longer (1.89 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms.