NaZrCu3Se4 crystallizes in the cubic P-43m space group. Na(1) is bonded to four equivalent Se(1) atoms to form NaSe4 tetrahedra that share corners with four equivalent Zr(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. Zr(1) is bonded to four equivalent Se(1) atoms to form ZrSe4 tetrahedra that share corners with four equivalent Na(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 Na(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Zr(1)Se4 tetrahedra. Se(1) is bonded in a distorted pentagonal planar geometry to one Na(1), one Zr(1), and three equivalent Cu(1) atoms.
NaZrCu3Se4 crystallizes in the cubic P-43m space group. Na(1) is bonded to four equivalent Se(1) atoms to form NaSe4 tetrahedra that share corners with four equivalent Zr(1)Se4 tetrahedra and corners with twelve equivalent Cu(1)Se4 tetrahedra. All Na(1)-Se(1) bond lengths are 2.72 Å. Zr(1) is bonded to four equivalent Se(1) atoms to form ZrSe4 tetrahedra that share corners with four equivalent Na(1)Se4 tetrahedra and edges with six equivalent Cu(1)Se4 tetrahedra. All Zr(1)-Se(1) bond lengths are 2.51 Å. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Na(1)Se4 tetrahedra, corners with eight equivalent Cu(1)Se4 tetrahedra, and edges with two equivalent Zr(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.58 Å. Se(1) is bonded in a distorted pentagonal planar geometry to one Na(1), one Zr(1), and three equivalent Cu(1) atoms.