Materials Data on Be3Ru by Materials Project

Abstract

Be3Ru 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 Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with twelve equivalent BeBe8Ru4 cuboctahedra, edges with eight equivalent BeBe8Ru4 cuboctahedra, edges with eight equivalent RuBe12 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with ten equivalent BeBe8Ru4 cuboctahedra. There are four shorter (2.25 Å) and four longer (2.46 Å) Be–Be bond lengths. All Be–Ru bond lengths are 2.46 Å. In the second Be site, Be is bonded in a square co-planar geometry to eight equivalent Be and four equivalent Ru atoms. All Be–Ru bond lengths are 2.25 Å. Ru is bonded to twelve Be atoms to form RuBe12 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, edges with eight equivalent RuBe12 cuboctahedra, edges with sixteen equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with eight equivalent BeBe8Ru4 cuboctahedra.