Materials Data on TaCu3Se3S by Materials Project

TaCu3Se3S is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ta5+ is bonded to three equivalent Se2- and one S2- atom to form TaSe3S tetrahedra that share edges with six equivalent CuSe3S tetrahedra. All Ta–Se bond lengths are 2.46 Å. The Ta–S bond length is 2.32 Å. Cu1+ is bonded to three equivalent Se2- and one S2- atom to form CuSe3S tetrahedra that share corners with eight equivalent CuSe3S tetrahedra and edges with two equivalent TaSe3S tetrahedra. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. The Cu–S bond length is 2.35 Å. Se2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with two equivalent STaCu3 tetrahedra, corners with four equivalent SeTaCu3 tetrahedra, an edgeedge with one STaCu3 tetrahedra, and edges with two equivalent SeTaCu3 tetrahedra. S2- is bonded to one Ta5+ and three equivalent Cu1+ atoms to form distorted STaCu3 tetrahedra that share corners with six equivalent SeTaCu3 tetrahedra and edges with three equivalent SeTaCu3 tetrahedra.