HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a body-centered cubic geometry to one Co(1), three equivalent Co(2), one Sb(2), and three equivalent Sb(1) atoms. Zr(1) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(1), one Sb(1), and three equivalent Sb(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent Sb(2)HfZr3 tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. In the second Co site, Co(2) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra. In the second Sb site, Sb(2) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent Co(1)HfZr3 tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra.
HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. Hf(1) is bonded in a body-centered cubic geometry to one Co(1), three equivalent Co(2), one Sb(2), and three equivalent Sb(1) atoms. The Hf(1)-Co(1) bond length is 2.76 Å. All Hf(1)-Co(2) bond lengths are 2.80 Å. The Hf(1)-Sb(2) bond length is 2.78 Å. All Hf(1)-Sb(1) bond lengths are 2.79 Å. Zr(1) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(1), one Sb(1), and three equivalent Sb(2) atoms. The Zr(1)-Co(2) bond length is 2.82 Å. All Zr(1)-Co(1) bond lengths are 2.81 Å. The Zr(1)-Sb(1) bond length is 2.82 Å. All Zr(1)-Sb(2) bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent Sb(2)HfZr3 tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. In the second Co site, Co(2) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Co(1)HfZr3 tetrahedra, edges with three equivalent Sb(1)Hf3Zr tetrahedra, and edges with three equivalent Sb(2)HfZr3 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded to three equivalent Hf(1) and one Zr(1) atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent Co(2)Hf3Zr tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra. In the second Sb site, Sb(2) is bonded to one Hf(1) and three equivalent Zr(1) atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent Co(1)HfZr3 tetrahedra, corners with six equivalent Sb(1)Hf3Zr tetrahedra, corners with six equivalent Sb(2)HfZr3 tetrahedra, edges with three equivalent Co(2)Hf3Zr tetrahedra, and edges with three equivalent Co(1)HfZr3 tetrahedra.