Materials Data on BaSi3Pd by Materials Project

Abstract

BaPdSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of edge, corner, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.33–3.44 Å. Pd2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.48 Å) and one longer (2.67 Å) Pd–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Pd2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Pd2+, and two equivalent Si+1.33- atoms.