Materials Data on Y3Pb by Materials Project

Abstract

Y3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to eight Y and four equivalent Pb atoms to form distorted YY8Pb4 cuboctahedra that share corners with twelve equivalent YY8Pb4 cuboctahedra, edges with eight equivalent YY8Pb4 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with ten equivalent YY8Pb4 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.57 Å) Y–Y bond lengths. All Y–Pb bond lengths are 3.57 Å. In the second Y site, Y is bonded in a square co-planar geometry to eight equivalent Y and four equivalent Pb atoms. All Y–Pb bond lengths are 3.34 Å. Pb is bonded to twelve Y atoms to form PbY12 cuboctahedra that share corners with four equivalent PbY12 cuboctahedra, edges with eight equivalent PbY12 cuboctahedra, edges with sixteen equivalent YY8Pb4 cuboctahedra, faces with four equivalent PbY12 cuboctahedra, and faces with eight equivalent YY8Pb4 cuboctahedra.