Materials Data on FeBiC6(N3O2)2 by Materials Project
FeBi(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 Bi(CN)6 clusters. In each Bi(CN)6 cluster, 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. Bi3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.39 Å) and two longer (2.63 Å) Bi–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one C+3.33+ and one Bi3+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one C+3.33+ and one Bi3+ atom.