Materials Data on CrC6N12(ClO3)3 by Materials Project

CrC6(N2O)6(ClO)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen hypochlorous acid molecules and six CrC6(N2O)6 clusters. In each CrC6(N2O)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Cr–O bond lengths are 2.03 Å. C4+ is bonded in a 1-coordinate geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.25 Å. There are two inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N+0.50- site, N+0.50- is bonded in a distorted single-bond geometry to one C4+ atom. O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one C4+ atom.