Materials Data on HC5N3(OF4)2 by Materials Project

Abstract

C5N3H(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 85573-01-9 molecules. there are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two N3- and two F1- atoms to form corner-sharing CN2F2 tetrahedra. Both C–N bond lengths are 1.44 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.