Materials Data on Be3Ru by Materials Project

Abstract

Be3Ru is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three 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 four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.30–2.49 Å. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. In the second Be site, Be is bonded to eight equivalent Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. In the third Be site, Be is bonded to eight equivalent Be and four equivalent Ru atoms to form distorted BeBe8Ru4 cuboctahedra that share corners with four equivalent RuBe12 cuboctahedra, corners with fourteen BeBe8Ru4 cuboctahedra, edges with six equivalent RuBe12 cuboctahedra, edges with twelve equivalent BeBe8Ru4 cuboctahedra, faces with four equivalent RuBe12 cuboctahedra, and faces with sixteen BeBe8Ru4 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Be–Ru bond lengths. Ru is bonded to twelve Be atoms to form RuBe12 cuboctahedra that share corners with six equivalent RuBe12 cuboctahedra, corners with twelve BeBe8Ru4 cuboctahedra, edges with eighteen BeBe8Ru4 cuboctahedra, faces with eight equivalent RuBe12 cuboctahedra, and faces with twelve BeBe8Ru4 cuboctahedra.