Materials Data on Cs2CdFe(CN)6 by Materials Project

Abstract

FeCs2Cd(CN)6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Cd(CN)6 framework. In the Cs2Cd(CN)6 framework, Cs1+ is bonded to twelve equivalent N3- atoms to form distorted CsN12 cuboctahedra that share corners with twelve equivalent CsN12 cuboctahedra, faces with six equivalent CsN12 cuboctahedra, and faces with four equivalent CdN6 octahedra. All Cs–N bond lengths are 3.83 Å. Cd2+ is bonded to six equivalent N3- atoms to form CdN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Cd–N bond lengths are 2.33 Å. C+1.83+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Cd2+, and one C+1.83+ atom.