Materials Data on TeH14C3S3(N3F2)2 by Materials Project

Abstract

C3H13TeS3(N3F)2HF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen fluoride hydrogen fluoride molecules and two C3H13TeS3(N3F)2 clusters. In each C3H13TeS3(N3F)2 cluster, there are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a distorted bent 120 degrees geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.75 Å. In the second C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. In the third C+3.33+ site, C+3.33+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.30 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.79 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one C+3.33+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.25 Å) N–H bond length. There are thirteen 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. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one S2- and one F1- atom. The H–S bond length is 2.04 Å. The H–F bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a linear geometry to one N3- and one F1- atom. The H–F bond length is 1.17 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Te–S bond distances ranging from 2.45–3.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one C+3.33+, one H1+, and two equivalent Te4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one C+3.33+ and one Te4+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one C+3.33+, one Te4+, and one F1- atom. The S–F bond length is 2.77 Å. 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 H1+ and one S2- atom.