Materials Data on TaCu3(SeS)2 by Materials Project

Abstract

TaCu3(SeS)2 is Stannite-like structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ta5+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form TaSe2S2 tetrahedra that share edges with six CuSe2S2 tetrahedra. Both Ta–Se bond lengths are 2.46 Å. Both Ta–S bond lengths are 2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight CuSe2S2 tetrahedra and edges with two equivalent TaSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.50 Å. Both Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with eight equivalent CuSe2S2 tetrahedra and edges with two equivalent TaSe2S2 tetrahedra. Both Cu–Se bond lengths are 2.47 Å. Both Cu–S bond lengths are 2.37 Å. Se2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted SeTaCu3 tetrahedra that share corners with two equivalent SeTaCu3 tetrahedra, corners with four equivalent STaCu3 tetrahedra, an edgeedge with one SeTaCu3 tetrahedra, and edges with two equivalent STaCu3 tetrahedra. S2- is bonded to one Ta5+ and three Cu1+ atoms to form distorted STaCu3 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.