Materials Data on Ba3(AlPt)4 by Materials Project

Abstract

Ba3(PtAl)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.41–3.59 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.34–3.72 Å. All Ba–Al bond lengths are 3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to five Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.61 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to four Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra. In the second Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra.