Materials Data on TiH24C6I3(N2O)6 by Materials Project
TiC6H24(N2O)6(I)3 crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of eighteen hydriodic acid molecules and six TiC6H24(N2O)6 clusters. In each TiC6H24(N2O)6 cluster, Ti3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ti–O bond lengths are 2.03 Å. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.34 Å. The C–O bond length is 1.29 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one C4+ atom.