Materials Data on ZnFe2Cu6(SnS4)3 by Materials Project

Abstract

Fe2Cu6Zn(SnS4)3 is Clathrate-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four SnS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.30 Å. In the third 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 ZnS4 tetrahedra, corners with four CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight CuS4 tetrahedra. All Zn–S bond lengths are 2.35 Å. There are two inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with eight CuS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Sn–S bond lengths. In the second Sn+3.33+ site, Sn+3.33+ is bonded to four equivalent S2- atoms to form SnS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Sn–S bond lengths are 2.49 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Fe3+, two Cu1+, and one Sn+3.33+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the second S2- site, S2- is bonded to one Fe3+, two Cu1+, and one Sn+3.33+ atom to form corner-sharing SFeCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two Cu1+, one Zn2+, and one Sn+3.33+ atom to form corner-sharing SZnCu2Sn tetrahedra.