Materials Data on Ba2NdAlO5 by Materials Project

Abstract

Ba2NdAlO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.21 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with two equivalent NdO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nd–O bond distances ranging from 2.31–2.53 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–65°. There is three shorter (1.79 Å) and one longer (1.80 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Nd3+ atoms to form distorted face-sharing OBa4Nd2 octahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+, one Nd3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Nd3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+, one Nd3+, and one Al3+ atom.