Materials Data on BaLa2O4 by Materials Project

Abstract

BaLa2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.27 Å. La3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of La–O bond distances ranging from 2.37–2.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form distorted OBa2La4 octahedra that share corners with two equivalent OBa2La4 octahedra, edges with two equivalent OBa2La4 octahedra, and edges with four equivalent OBa2La2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and edges with four equivalent OBa2La4 octahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent La3+ atoms.