Materials Data on FeH8C4(S2N3)2 by Materials Project

Abstract

FeC4H8(N3S2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one FeC4H8(N3S2)2 ribbon oriented in the (1, 0, 0) direction. Fe2+ is bonded to two equivalent N3- and four equivalent S2- atoms to form distorted edge-sharing FeS4N2 octahedra. Both Fe–N bond lengths are 2.01 Å. There are two shorter (2.61 Å) and two longer (2.67 Å) Fe–S bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one C4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe2+ and one C4+ atom.