Materials Data on Be3Ir by Materials Project

Abstract

Be3Ir is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to eight Be and four equivalent Ir atoms to form distorted BeBe8Ir4 cuboctahedra that share corners with twelve equivalent BeBe8Ir4 cuboctahedra, edges with eight equivalent BeBe8Ir4 cuboctahedra, edges with eight equivalent IrBe12 cuboctahedra, faces with four equivalent IrBe12 cuboctahedra, and faces with ten equivalent BeBe8Ir4 cuboctahedra. There are four shorter (2.32 Å) and four longer (2.45 Å) Be–Be bond lengths. All Be–Ir bond lengths are 2.45 Å. In the second Be site, Be is bonded in a square co-planar geometry to eight equivalent Be and four equivalent Ir atoms. All Be–Ir bond lengths are 2.32 Å. Ir is bonded to twelve Be atoms to form IrBe12 cuboctahedra that share corners with four equivalent IrBe12 cuboctahedra, edges with eight equivalent IrBe12 cuboctahedra, edges with sixteen equivalent BeBe8Ir4 cuboctahedra, faces with four equivalent IrBe12 cuboctahedra, and faces with eight equivalent BeBe8Ir4 cuboctahedra.