Materials Data on YSi2 by Materials Project

Abstract

YSi2 is hexagonal omega structure-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded to twelve Si atoms to form a mixture of edge and face-sharing YSi12 cuboctahedra. There are a spread of Y–Si bond distances ranging from 3.07–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three Si atoms. There are two shorter (2.35 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Y and three Si atoms. Both Si–Si bond lengths are 2.35 Å.