Materials Data on Ba2Ge4Pd5 by Materials Project

Abstract

Ba2Pd5Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to five Pd and two equivalent Ge atoms. There are a spread of Ba–Pd bond distances ranging from 3.30–3.51 Å. Both Ba–Ge bond lengths are 3.41 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.59 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Ba and four equivalent Ge atoms. There are two shorter (2.50 Å) and two longer (2.58 Å) Pd–Ge bond lengths. Ge is bonded in a 6-coordinate geometry to one Ba and five Pd atoms.