Materials Data on BRu3 by Materials Project

Abstract

Ru3B is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to eight equivalent Ru and four equivalent B atoms to form distorted RuB4Ru8 cuboctahedra that share corners with four equivalent BRu12 cuboctahedra, corners with fourteen equivalent RuB4Ru8 cuboctahedra, edges with six equivalent BRu12 cuboctahedra, edges with twelve equivalent RuB4Ru8 cuboctahedra, faces with four equivalent BRu12 cuboctahedra, and faces with sixteen equivalent RuB4Ru8 cuboctahedra. There are a spread of Ru–Ru bond distances ranging from 2.53–2.79 Å. There are two shorter (2.50 Å) and two longer (2.66 Å) Ru–B bond lengths. B is bonded to twelve equivalent Ru atoms to form BRu12 cuboctahedra that share corners with six equivalent BRu12 cuboctahedra, corners with twelve equivalent RuB4Ru8 cuboctahedra, edges with eighteen equivalent RuB4Ru8 cuboctahedra, faces with eight equivalent BRu12 cuboctahedra, and faces with twelve equivalent RuB4Ru8 cuboctahedra.