Cu2FeZr3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra and corners with nine equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Fe(1), and one Cu(1) atom.
Cu2FeZr3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Zr(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form ZrS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent Fe(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. Both Zr(1)-S(1) bond lengths are 2.55 Å. All Zr(1)-S(2) bond lengths are 2.58 Å. Fe(1) is bonded to six equivalent S(2) atoms to form FeS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra and edges with six equivalent Zr(1)S6 octahedra. All Fe(1)-S(2) bond lengths are 2.41 Å. Cu(1) is bonded to one S(1) and three equivalent S(2) atoms to form CuS4 tetrahedra that share corners with three equivalent Fe(1)S6 octahedra and corners with nine equivalent Zr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. The Cu(1)-S(1) bond length is 2.26 Å. All Cu(1)-S(2) bond lengths are 2.30 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to three equivalent Zr(1) and one Cu(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Fe(1), and one Cu(1) atom.