Materials Data on CsMn(CN)3 by Materials Project

Abstract

CsMn(CN)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 MnN6 octahedra. All Cs–N bond lengths are 3.62 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six equivalent N3- atoms to form MnN6 octahedra that share faces with eight equivalent CsN12 cuboctahedra. All Mn–N bond lengths are 1.95 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six equivalent C2+ atoms. All Mn–C bond lengths are 1.92 Å. C2+ is bonded in a linear geometry to one Mn2+ and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a linear geometry to four equivalent Cs1+, one Mn2+, and one C2+ atom.