Materials Data on LaAlO3 by Materials Project

Abstract

LaAlO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.76 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.98 Å. In the third La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with four AlO4 tetrahedra, an edgeedge with one LaO7 hexagonal pyramid, and edges with two AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.67 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 hexagonal pyramids that share corners with four AlO4 tetrahedra, an edgeedge with one LaO7 hexagonal pyramid, and edges with two AlO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.67 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.97 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two LaO7 hexagonal pyramids, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two LaO7 hexagonal pyramids, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid, corners with two AlO4 tetrahedra, and an edgeedge with one LaO7 hexagonal pyramid. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LaO7 hexagonal pyramid and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Al3+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. 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 2-coordinate geometry to two La3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded to three La3+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLa3Al tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Al3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Al3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Al3+ atom.