Materials Data on Zr2CuS4 by Materials Project

CuZr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr+3.50+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.60 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.29 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr+3.50+ and one Cu1+ atom.