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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on FeCu5S4 by Materials Project

Cu5FeS4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with ten CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.37 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with five CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.55 Å) Cu–S bond lengths. 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 fourteen CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.24–2.48 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with ten CuS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with twelve CuS4 tetrahedra, and edges with three CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.25–2.43 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Fe3+ and six Cu1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Fe3+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCu5S4 by Materials Project

Cu5FeS4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.36 Å) Fe–S bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.43 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.22 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, edges with three equivalent FeS4 tetrahedra, and edges with three equivalent CuS4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.43 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra and corners with seven CuS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.46 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent FeS4 tetrahedra, corners with nine CuS4 tetrahedra, and edges with six CuS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.53 Å) Cu–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Fe3+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to seven Cu1+ atoms. In the third S2- site, S2- is bonded to one Fe3+ and three equivalent Cu1+ atoms to form SFeCu3 tetrahedra that share corners with six equivalent SFeCu3 tetrahedra and corners with three equivalent SCu5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to five Cu1+ atoms to form SCu5 trigonal bipyramids that share corners with three equivalent SFeCu3 tetrahedra and corners with six equivalent SCu5 trigonal bipyramids.

36 MATERIALS SCIENCE↗