Materials Data on LaAlO3 by Materials Project

Abstract

LaAlO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.01 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.08 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.96 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.78–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four La3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted edge-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms.