CsHfCu3Se4 crystallizes in the cubic P-43m space group. Cs(1) is bonded to four equivalent Se(1) atoms to form CsSe4 tetrahedra that share corners with four equivalent Hf(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Hf(1) is bonded to four equivalent Se(1) atoms to form HfSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Hf(1)Se4 tetrahedra. Se(1) is bonded to one Cs(1), one Hf(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCsHfCu3 trigonal bipyramids.
CsHfCu3Se4 crystallizes in the cubic P-43m space group. Cs(1) is bonded to four equivalent Se(1) atoms to form CsSe4 tetrahedra that share corners with four equivalent Hf(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Cs(1)-Se(1) bond lengths are 3.10 Å. Hf(1) is bonded to four equivalent Se(1) atoms to form HfSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All Hf(1)-Se(1) bond lengths are 2.46 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Hf(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.69 Å. Se(1) is bonded to one Cs(1), one Hf(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCsHfCu3 trigonal bipyramids.