Materials Data on ErFeC6(N3O2)2 by Materials Project

Abstract

FeEr(CN)6(O2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; two iron molecules; and two Er(CN)6 clusters. In each Er(CN)6 cluster, Er3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.33 Å) and two longer (2.35 Å) Er–N bond lengths. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom.