LuZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to twelve Zr(1,1) atoms to form LuZr12 cuboctahedra that share corners with six equivalent Lu(1)Zr12 cuboctahedra; corners with twelve Zr(1,1)Lu4Zr8 cuboctahedra; edges with eighteen Zr(1,1)Lu4Zr8 cuboctahedra; faces with eight equivalent Lu(1)Zr12 cuboctahedra; and faces with twelve Zr(1,1)Lu4Zr8 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Lu(1) and eight equivalent Zr(1) atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent Lu(1)Zr12 cuboctahedra; corners with fourteen Zr(1,1)Lu4Zr8 cuboctahedra; edges with six equivalent Lu(1)Zr12 cuboctahedra; edges with twelve equivalent Zr(1)Lu4Zr8 cuboctahedra; faces with four equivalent Lu(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Lu4Zr8 cuboctahedra. In the second Zr site, Zr(1) is bonded to four equivalent Lu(1) and eight Zr(1,1) atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent Lu(1)Zr12 cuboctahedra; corners with fourteen Zr(1,1)Lu4Zr8 cuboctahedra; edges with six equivalent Lu(1)Zr12 cuboctahedra; edges with twelve Zr(1,1)Lu4Zr8 cuboctahedra; faces with four equivalent Lu(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Lu4Zr8 cuboctahedra.
LuZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Lu(1) is bonded to twelve Zr(1,1) atoms to form LuZr12 cuboctahedra that share corners with six equivalent Lu(1)Zr12 cuboctahedra; corners with twelve Zr(1,1)Lu4Zr8 cuboctahedra; edges with eighteen Zr(1,1)Lu4Zr8 cuboctahedra; faces with eight equivalent Lu(1)Zr12 cuboctahedra; and faces with twelve Zr(1,1)Lu4Zr8 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.31 Å) Lu(1)-Zr(1,1) bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Lu(1) and eight equivalent Zr(1) atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent Lu(1)Zr12 cuboctahedra; corners with fourteen Zr(1,1)Lu4Zr8 cuboctahedra; edges with six equivalent Lu(1)Zr12 cuboctahedra; edges with twelve equivalent Zr(1)Lu4Zr8 cuboctahedra; faces with four equivalent Lu(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Lu4Zr8 cuboctahedra. There are a spread of Zr(1)-Zr(1) bond distances ranging from 3.20-3.37 Å. In the second Zr site, Zr(1) is bonded to four equivalent Lu(1) and eight Zr(1,1) atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent Lu(1)Zr12 cuboctahedra; corners with fourteen Zr(1,1)Lu4Zr8 cuboctahedra; edges with six equivalent Lu(1)Zr12 cuboctahedra; edges with twelve Zr(1,1)Lu4Zr8 cuboctahedra; faces with four equivalent Lu(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Lu4Zr8 cuboctahedra. There are a spread of Zr(1)-Zr(1) bond distances ranging from 3.20-3.37 Å.