Materials Data on Zn3Fe2(CN)12 by Materials Project

Abstract

(Fe)2(Zn(CN)4)3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twelve iron molecules and eighteen Zn(CN)4 clusters. In each Zn(CN)4 cluster, Zn2+ is bonded in a tetrahedral geometry to four N3- atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–N bond length. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted 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 distorted 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 Zn2+ and one C2+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Zn2+ and one C2+ atom.