Materials Data on Fe9Cu9S16 by Materials Project

Abstract

Fe9Cu9S16 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are five inequivalent Fe+2.56+ sites. In the first Fe+2.56+ site, Fe+2.56+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.27 Å) Fe–S bond lengths. In the second Fe+2.56+ site, Fe+2.56+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight CuS4 tetrahedra. All Fe–S bond lengths are 2.27 Å. In the third Fe+2.56+ site, Fe+2.56+ 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 2.16 Å. In the fourth Fe+2.56+ site, Fe+2.56+ 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 2.21 Å. In the fifth Fe+2.56+ site, Fe+2.56+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent FeS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five CuS4 tetrahedra and corners with nine FeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six FeS4 tetrahedra, corners with six CuS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.32 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent FeS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two Fe+2.56+ and two Cu1+ atoms to form SFe2Cu2 tetrahedra that share corners with six equivalent SFe2Cu2 tetrahedra and corners with three equivalent SFe2Cu3 trigonal bipyramids. In the second S2- site, S2- is bonded to two Fe+2.56+ and three Cu1+ atoms to form distorted SFe2Cu3 trigonal bipyramids that share corners with six equivalent SFe2Cu2 tetrahedra, corners with two equivalent SFe2Cu3 trigonal bipyramids, and edges with three equivalent SFe2Cu3 trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Fe+2.56+ and two Cu1+ atoms.