CsCu3TiSe4 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 Ti(1)Se4 tetrahedra. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. Se(1) is bonded to one Cs(1), one Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCsTiCu3 trigonal bipyramids.
CsCu3TiSe4 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 Ti(1)Se4 tetrahedra. All Cs(1)-Se(1) bond lengths are 3.11 Å. Ti(1) is bonded to four equivalent Se(1) atoms to form TiSe4 tetrahedra that share corners with four equivalent Cs(1)Se4 tetrahedra. All Ti(1)-Se(1) bond lengths are 2.36 Å. Cu(1) is bonded in a 4-coordinate geometry to four equivalent Se(1) atoms. All Cu(1)-Se(1) bond lengths are 2.64 Å. Se(1) is bonded to one Cs(1), one Ti(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing SeCsTiCu3 trigonal bipyramids.