CaScCu3Se4 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 Sc(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Sc(1) is bonded to four equivalent Se(1) atoms to form ScSe4 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 Sc(1)Se4 tetrahedra. Se(1) is bonded in a distorted pentagonal planar geometry to one Ca(1), one Sc(1), and three equivalent Cu(1) atoms.
CaScCu3Se4 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 Sc(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Ca(1)-Se(1) bond lengths are 2.75 Å. Sc(1) is bonded to four equivalent Se(1) atoms to form ScSe4 tetrahedra that share corners with four equivalent Ca(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All Sc(1)-Se(1) bond lengths are 2.48 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 Sc(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.57 Å. Se(1) is bonded in a distorted pentagonal planar geometry to one Ca(1), one Sc(1), and three equivalent Cu(1) atoms.