Materials Data on Ba2Si3Ag by Materials Project

Abstract

Ba2AgSi3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ag and eight Si atoms to form a mixture of edge and face-sharing BaSi8Ag4 cuboctahedra. There are two shorter (3.53 Å) and two longer (3.54 Å) Ba–Ag bond lengths. There are a spread of Ba–Si bond distances ranging from 3.52–3.61 Å. In the second Ba site, Ba is bonded to two equivalent Ag and ten Si atoms to form a mixture of edge and face-sharing BaSi10Ag2 cuboctahedra. Both Ba–Ag bond lengths are 3.54 Å. There are a spread of Ba–Si bond distances ranging from 3.40–3.63 Å. Ag is bonded in a 9-coordinate geometry to six Ba and three Si atoms. There are one shorter (2.60 Å) and two longer (2.61 Å) Ag–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Ba, one Ag, and two Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ba, one Ag, and two equivalent Si atoms.