KTiCu3Se4 crystallizes in the cubic P-43m space group. K(1) is bonded to four equivalent Se(1) atoms to form KSe4 tetrahedra that share corners with four equivalent Ti(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share corners with four equivalent K(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 K(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Ti(1)Se4 tetrahedra. Se(1) is bonded to one K(1), one Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SeKTiCu3 trigonal bipyramids.
KTiCu3Se4 crystallizes in the cubic P-43m space group. K(1) is bonded to four equivalent Se(1) atoms to form KSe4 tetrahedra that share corners with four equivalent Ti(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All K(1)-Se(1) bond lengths are 2.90 Å. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share corners with four equivalent K(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All Ti(1)-Se(1) bond lengths are 2.37 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent K(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Ti(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.56 Å. Se(1) is bonded to one K(1), one Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing SeKTiCu3 trigonal bipyramids.