Materials Data on PrFeH8C6(N3O2)2 by Materials Project

Abstract

FePrC6H4(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 PrC6H4(N3O)2 clusters. In each PrC6H4(N3O)2 cluster, Pr3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.57 Å) and two longer (2.61 Å) Pr–N bond lengths. Both Pr–O bond lengths are 2.49 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 linear geometry to one Pr3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Pr3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to one Pr3+ and two equivalent H1+ atoms.