Materials Data on FeCu8Sb3S13N6 by Materials Project

Abstract

FeN6Cu8Sb3S13 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight FeN6 clusters and one Cu8Sb3S13 framework. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+1.67- atoms. All Fe–N bond lengths are 1.85 Å. N+1.67- is bonded in a single-bond geometry to one Fe3+ atom. In the Cu8Sb3S13 framework, there are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.27 Å) and one longer (2.57 Å) Cu–S bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.58 Å) Cu–S bond lengths. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight CuS4 trigonal pyramids. All Sb–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+2.25+ atoms.