Materials Data on Fe2Cu6SnS8 by Materials Project

Abstract

Cu6Fe2S8Sn1 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.28 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve CuS4 tetrahedra and edges with two equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.26 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.34 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent SnS4 tetrahedra, corners with four FeS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.33 Å) Cu–S bond lengths. Sn4+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with twelve CuS4 tetrahedra. All Sn–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one Sn4+ atom to form SCu3Sn tetrahedra that share corners with six equivalent SCu3Sn tetrahedra and corners with six equivalent SFe2Cu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two Fe3+ and three Cu1+ atoms to form distorted SFe2Cu3 trigonal bipyramids that share corners with six equivalent SCu3Sn tetrahedra, corners with three equivalent SFe2Cu3 trigonal bipyramids, and edges with three equivalent SFe2Cu3 trigonal bipyramids.