Materials Data on La2O3 by Materials Project

Abstract

La2O3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form OLa4 tetrahedra that share corners with six equivalent OLa6 octahedra, corners with six equivalent OLa4 tetrahedra, edges with three equivalent OLa6 octahedra, and edges with three equivalent OLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–56°. In the second O2- site, O2- is bonded to six equivalent La3+ atoms to form OLa6 octahedra that share corners with twelve equivalent OLa4 tetrahedra, edges with six equivalent OLa6 octahedra, and edges with six equivalent OLa4 tetrahedra.