Materials Data on Cu3Ru by Materials Project
RuCu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to twelve Cu atoms to form RuCu12 cuboctahedra that share corners with six equivalent RuCu12 cuboctahedra, corners with twelve CuCu8Ru4 cuboctahedra, edges with eighteen CuCu8Ru4 cuboctahedra, faces with eight equivalent RuCu12 cuboctahedra, and faces with twelve CuCu8Ru4 cuboctahedra. There are six shorter (2.61 Å) and six longer (2.63 Å) Ru–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ru and eight Cu atoms to form distorted CuCu8Ru4 cuboctahedra that share corners with four equivalent RuCu12 cuboctahedra, corners with fourteen CuCu8Ru4 cuboctahedra, edges with six equivalent RuCu12 cuboctahedra, edges with twelve CuCu8Ru4 cuboctahedra, faces with four equivalent RuCu12 cuboctahedra, and faces with sixteen CuCu8Ru4 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.58–2.67 Å. In the second Cu site, Cu is bonded to four equivalent Ru and eight Cu atoms to form distorted CuCu8Ru4 cuboctahedra that share corners with four equivalent RuCu12 cuboctahedra, corners with fourteen CuCu8Ru4 cuboctahedra, edges with six equivalent RuCu12 cuboctahedra, edges with twelve CuCu8Ru4 cuboctahedra, faces with four equivalent RuCu12 cuboctahedra, and faces with sixteen CuCu8Ru4 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å.