Cu3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent In(1) atoms to form distorted CuIn4Cu8 cuboctahedra that share corners with four equivalent In(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)In4Cu8 cuboctahedra; edges with six equivalent In(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)In4Cu8 cuboctahedra; faces with four equivalent In(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1)In4Cu8 cuboctahedra. In the second Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent In(1) atoms to form distorted CuIn4Cu8 cuboctahedra that share corners with four equivalent In(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)In4Cu8 cuboctahedra; edges with six equivalent In(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)In4Cu8 cuboctahedra; faces with four equivalent In(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1)In4Cu8 cuboctahedra. In(1) is bonded to twelve Cu(1,1) atoms to form InCu12 cuboctahedra that share corners with six equivalent In(1)Cu12 cuboctahedra; corners with twelve Cu(1,1)In4Cu8 cuboctahedra; edges with eighteen Cu(1,1)In4Cu8 cuboctahedra; faces with eight equivalent In(1)Cu12 cuboctahedra; and faces with twelve Cu(1,1)In4Cu8 cuboctahedra.
Cu3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent In(1) atoms to form distorted CuIn4Cu8 cuboctahedra that share corners with four equivalent In(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)In4Cu8 cuboctahedra; edges with six equivalent In(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)In4Cu8 cuboctahedra; faces with four equivalent In(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1)In4Cu8 cuboctahedra. There are a spread of Cu(1)-Cu(1,1) bond distances ranging from 2.55-2.89 Å. There are two shorter (2.72 Å) and two longer (2.73 Å) Cu(1)-In(1) bond lengths. In the second Cu site, Cu(1) is bonded to eight Cu(1,1) and four equivalent In(1) atoms to form distorted CuIn4Cu8 cuboctahedra that share corners with four equivalent In(1)Cu12 cuboctahedra; corners with fourteen Cu(1,1)In4Cu8 cuboctahedra; edges with six equivalent In(1)Cu12 cuboctahedra; edges with twelve Cu(1,1)In4Cu8 cuboctahedra; faces with four equivalent In(1)Cu12 cuboctahedra; and faces with sixteen Cu(1,1)In4Cu8 cuboctahedra. Both Cu(1)-Cu(1) bond lengths are 2.62 Å. There are two shorter (2.72 Å) and two longer (2.73 Å) Cu(1)-In(1) bond lengths. In(1) is bonded to twelve Cu(1,1) atoms to form InCu12 cuboctahedra that share corners with six equivalent In(1)Cu12 cuboctahedra; corners with twelve Cu(1,1)In4Cu8 cuboctahedra; edges with eighteen Cu(1,1)In4Cu8 cuboctahedra; faces with eight equivalent In(1)Cu12 cuboctahedra; and faces with twelve Cu(1,1)In4Cu8 cuboctahedra.