Materials Data on FeSNO by Materials Project

Abstract

FeNSO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four FeNSO clusters. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. All Fe–S bond lengths are 2.38 Å. In the second Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are one shorter (2.37 Å) and two longer (2.38 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to one N1+ and three S2- atoms to form distorted edge-sharing FeS3N tetrahedra. The Fe–N bond length is 1.79 Å. There are two shorter (2.38 Å) and one longer (2.39 Å) Fe–S bond lengths. There are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the second N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N1+ site, N1+ is bonded in a linear geometry to one Fe3+ and one O2- atom. The N–O bond length is 1.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Fe3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N1+ atom.