Materials Data on BaLaAlO4 by Materials Project

Abstract

BaLaAlO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.10 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. Al3+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.77 Å) and three longer (1.79 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent La3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, two equivalent La3+, and one Al3+ atom.