Materials Data on LaAlO3 by Materials Project

LaAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.33–3.05 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.63 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO6 octahedra, corners with two equivalent AlO5 trigonal bipyramids, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Al–O bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra, a cornercorner with one AlO5 trigonal bipyramid, and edges with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one La3+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form distorted corner-sharing OLa3Al tetrahedra.