Materials Data on NdFeC6(N3O2)2 by Materials Project

FeNd(CN)6(O2)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four 1,2,3,4-tetraoxacyclobutane molecules; four iron molecules; and four Nd(CN)6 clusters. In each Nd(CN)6 cluster, Nd3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.45 Å) and two longer (2.52 Å) Nd–N bond lengths. There are two 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Nd3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Nd3+ and one C+3.33+ atom.

二过氧六氰合铁钕（FeNd(CN)6(O2)2）结晶于正交晶系Cmcm空间群。该结构为零维结构，包含四个1,2,3,4-四氧杂环丁烷分子、四个铁原子以及四个Nd(CN)6团簇。在每个Nd(CN)6团簇中，Nd³+以扭曲五角锥配位几何与六个N³-原子配位，存在四组键长为2.45埃的较短Nd-N键与两组键长为2.52埃的较长Nd-N键。存在两种不等价的C⁺3.33+位点：在第一种C⁺3.33+位点中，C⁺3.33+以单键配位几何与一个N³-原子相连，C-N键长为1.17埃；在第二种C⁺3.33+位点中，C⁺3.33+同样以单键配位几何与一个N³-原子相连，C-N键长为1.17埃。另有两种不等价的N³-位点：在第一种N³-位点中，N³-以直线型配位几何分别与一个Nd³+和一个C⁺3.33+原子配位；在第二种N³-位点中，N³-同样以直线型配位几何分别与一个Nd³+和一个C⁺3.33+原子配位。