Materials Data on Al2O3 by Materials Project

Abstract

Al2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form corner-sharing AlO5 trigonal bipyramids. There are a spread of Al–O bond distances ranging from 1.82–2.00 Å. In the second Al3+ site, Al3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.81–2.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids.