Cu3InPbSe4 crystallizes in the cubic P-43m space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Pb(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent In(1)Se4 tetrahedra. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Pb(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. Pb(1) is bonded to four equivalent Se(1) atoms to form PbSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Se(1) is bonded in a 5-coordinate geometry to three equivalent Cu(1), one In(1), and one Pb(1) atom.
Cu3InPbSe4 crystallizes in the cubic P-43m space group. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Pb(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent In(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.64 Å. In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Pb(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All In(1)-Se(1) bond lengths are 2.57 Å. Pb(1) is bonded to four equivalent Se(1) atoms to form PbSe4 tetrahedra that share corners with four equivalent In(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Pb(1)-Se(1) bond lengths are 2.80 Å. Se(1) is bonded in a 5-coordinate geometry to three equivalent Cu(1), one In(1), and one Pb(1) atom.