Materials Data on TeH18C9S6N3Cl by Materials Project

Abstract

C9N3H18TeS6Cl is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four C9N3H18TeS6Cl clusters. there are nine inequivalent C+0.67+ sites. In the first C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. All C–H bond lengths are 1.10 Å. In the third C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+0.67+ site, C+0.67+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+0.67+ site, C+0.67+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.74 Å) C–S bond length. In the eighth C+0.67+ site, C+0.67+ is bonded in a distorted trigonal planar geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.74 Å) C–S bond length. In the ninth C+0.67+ site, C+0.67+ is bonded in a distorted single-bond geometry to one N3- and two S2- atoms. The C–N bond length is 1.34 Å. There is one shorter (1.71 Å) and one longer (1.74 Å) C–S bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C+0.67+ atoms. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.67+ atom. Te2- is bonded in a distorted pentagonal bipyramidal geometry to six S2- and one Cl1- atom. There are a spread of Te–S bond distances ranging from 2.61–2.86 Å. The Te–Cl bond length is 2.61 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one C+0.67+ and one Te2- atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one C+0.67+ and one Te2- atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one C+0.67+ and one Te2- atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one C+0.67+ and one Te2- atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one C+0.67+ and one Te2- atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one C+0.67+ and one Te2- atom. Cl1- is bonded in a single-bond geometry to one Te2- atom.