Materials Data on SmFeH8C6(N3O2)2 by Materials Project

Abstract

FeSmC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four SmC6H4(N3O)2 clusters. In each SmC6H4(N3O)2 cluster, Sm3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.53 Å) Sm–N bond lengths. Both Sm–O bond lengths are 2.45 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sm3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms.