Materials Data on Cs2MgFe(CN)6 by Materials Project

Abstract

Cs2Mg(CN)6Fe crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four iron molecules and one Cs2Mg(CN)6 framework. In the Cs2Mg(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 MgN6 octahedra. All Cs–N bond lengths are 3.73 Å. Mg2+ is bonded to six equivalent N3- atoms to form MgN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Mg–N bond lengths are 2.17 Å. C+1.83+ is bonded in a 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 Mg2+, and one C+1.83+ atom.