CaVCu3Se4 crystallizes in the cubic P-43m space group. Ca(1) is bonded to four equivalent Se(1) atoms to form CaSe4 tetrahedra that share corners with four equivalent V(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. V(1) is bonded to four equivalent Se(1) atoms to form VSe4 tetrahedra that share corners with four equivalent Ca(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 Ca(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent V(1)Se4 tetrahedra. Se(1) is bonded to one Ca(1), one V(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCaVCu3 trigonal bipyramids.
CaVCu3Se4 crystallizes in the cubic P-43m space group. Ca(1) is bonded to four equivalent Se(1) atoms to form CaSe4 tetrahedra that share corners with four equivalent V(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Ca(1)-Se(1) bond lengths are 2.76 Å. V(1) is bonded to four equivalent Se(1) atoms to form VSe4 tetrahedra that share corners with four equivalent Ca(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All V(1)-Se(1) bond lengths are 2.39 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Ca(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent V(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.52 Å. Se(1) is bonded to one Ca(1), one V(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCaVCu3 trigonal bipyramids.