ThZr3 crystallizes in the hexagonal P6_3/mmc space group. Th(1) is bonded to twelve Zr(1,1) atoms to form ThZr12 cuboctahedra that share corners with six equivalent Th(1)Zr12 cuboctahedra; corners with twelve Zr(1,1)Th4Zr8 cuboctahedra; edges with eighteen Zr(1,1)Th4Zr8 cuboctahedra; faces with eight equivalent Th(1)Zr12 cuboctahedra; and faces with twelve Zr(1,1)Th4Zr8 cuboctahedra. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Th(1) and eight Zr(1,1) atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent Th(1)Zr12 cuboctahedra; corners with fourteen equivalent Zr(1)Th4Zr8 cuboctahedra; edges with six equivalent Th(1)Zr12 cuboctahedra; edges with twelve Zr(1,1)Th4Zr8 cuboctahedra; faces with four equivalent Th(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Th4Zr8 cuboctahedra. In the second Zr site, Zr(1) is bonded to four equivalent Th(1) and eight equivalent Zr(1) atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent Th(1)Zr12 cuboctahedra; corners with fourteen Zr(1,1)Th4Zr8 cuboctahedra; edges with six equivalent Th(1)Zr12 cuboctahedra; edges with twelve equivalent Zr(1)Th4Zr8 cuboctahedra; faces with four equivalent Th(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Th4Zr8 cuboctahedra.
ThZr3 crystallizes in the hexagonal P6_3/mmc space group. Th(1) is bonded to twelve Zr(1,1) atoms to form ThZr12 cuboctahedra that share corners with six equivalent Th(1)Zr12 cuboctahedra; corners with twelve Zr(1,1)Th4Zr8 cuboctahedra; edges with eighteen Zr(1,1)Th4Zr8 cuboctahedra; faces with eight equivalent Th(1)Zr12 cuboctahedra; and faces with twelve Zr(1,1)Th4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th(1)-Zr(1,1) bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Th(1) and eight Zr(1,1) atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent Th(1)Zr12 cuboctahedra; corners with fourteen equivalent Zr(1)Th4Zr8 cuboctahedra; edges with six equivalent Th(1)Zr12 cuboctahedra; edges with twelve Zr(1,1)Th4Zr8 cuboctahedra; faces with four equivalent Th(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Th4Zr8 cuboctahedra. There are a spread of Zr(1)-Zr(1,1) bond distances ranging from 3.13-3.52 Å. In the second Zr site, Zr(1) is bonded to four equivalent Th(1) and eight equivalent Zr(1) atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent Th(1)Zr12 cuboctahedra; corners with fourteen Zr(1,1)Th4Zr8 cuboctahedra; edges with six equivalent Th(1)Zr12 cuboctahedra; edges with twelve equivalent Zr(1)Th4Zr8 cuboctahedra; faces with four equivalent Th(1)Zr12 cuboctahedra; and faces with sixteen Zr(1,1)Th4Zr8 cuboctahedra.