Materials Data on HC12N3F10 by Materials Project

Abstract

C4N3HF2(CF)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of thirty-two fluoromethane molecules and four C4N3HF2 clusters. In each C4N3HF2 cluster, there are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.40 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.41 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one F1- atom. The C–F bond length is 1.35 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one C+1.50+, one N3-, and one H1+ atom. The N–N bond length is 1.33 Å. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two N3- and two F1- atoms. The N–N bond length is 1.28 Å. There are one shorter (2.70 Å) and one longer (2.73 Å) N–F bond lengths. In the third N3- site, N3- is bonded in a 1-coordinate geometry to one C+1.50+ and one N3- atom. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.50+ and one N3- atom.