Materials Data on La3FeCoS7 by Materials Project

Abstract

La3FeCoS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.40 Å. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.25 Å) Fe–S bond lengths. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.44 Å) and three longer (2.46 Å) Co–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Co2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a tetrahedral geometry to three equivalent La3+ and one Fe3+ atom.