Materials Data on TeH15C5NOF6 by Materials Project

Abstract

H2C2NH5FCH2CF2HCH5TeOF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen molecules, four C2NH5F clusters, four CH2CF2H clusters, and four CH5TeOF3 clusters. In each C2NH5F cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a trigonal planar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.09 Å) and one longer (1.11 Å) C–H bond length. In the second C+0.40- site, C+0.40- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.45 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two C+0.40- and one H1+ atom. The N–H bond length is 1.50 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.03 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. F1- is bonded in a single-bond geometry to one H1+ atom. In each CH2CF2H cluster, there are two inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted trigonal planar geometry to one C+0.40-, one H1+, and one F1- atom. The C–C bond length is 1.46 Å. The C–H bond length is 1.51 Å. The C–F bond length is 1.34 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted water-like geometry to one C+0.40- and two H1+ atoms. There is one shorter (1.10 Å) and one longer (1.12 Å) C–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one C+0.40- and one F1- atom. The H–F bond length is 1.05 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+0.40- atom. In each CH5TeOF3 cluster, C+0.40- is bonded in a tetrahedral geometry to two H1+, one O2-, and one F1- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.34 Å. The C–F bond length is 1.51 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.69 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two F1- atoms. There is one shorter (0.96 Å) and one longer (1.62 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- atom. The H–Te bond length is 1.67 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Te2- is bonded in a distorted rectangular see-saw-like geometry to two H1+, one O2-, and one F1- atom. The Te–O bond length is 2.11 Å. The Te–F bond length is 2.06 Å. O2- is bonded in a distorted single-bond geometry to one C+0.40- and one Te2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one C+0.40- and one H1+ atom.