Materials Data on Ba2La2O5 by Materials Project

Abstract

Ba2La2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.05 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four equivalent LaO6 octahedra and corners with two equivalent LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are four shorter (2.41 Å) and two longer (2.54 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to four O2- atoms to form LaO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two equivalent LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–O bond distances ranging from 2.26–2.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two La3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent La3+ atoms to form distorted OBa2La2 tetrahedra that share corners with two equivalent OBa2La2 tetrahedra and corners with six equivalent OBa3La2 trigonal bipyramids. In the third O2- site, O2- is bonded to three equivalent Ba2+ and two equivalent La3+ atoms to form distorted OBa3La2 trigonal bipyramids that share corners with three equivalent OBa2La2 tetrahedra, corners with two equivalent OBa3La2 trigonal bipyramids, and edges with five equivalent OBa3La2 trigonal bipyramids.