Materials Data on SiH17C11N by Materials Project

Abstract

SiC11NH17 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one 1,3-dimesityl-2,2,4,4-tetramethylcyclobutanedisilazane molecule. Si4+ is bonded to two C+1.64- and two equivalent N3- atoms to form edge-sharing SiC2N2 tetrahedra. Both Si–C bond lengths are 1.88 Å. Both Si–N bond lengths are 1.76 Å. There are eleven inequivalent C+1.64- sites. In the first C+1.64- site, C+1.64- is bonded in a distorted trigonal non-coplanar geometry to one C+1.64- and three H1+ atoms. The C–C bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the second C+1.64- site, C+1.64- is bonded in a trigonal planar geometry to three C+1.64- atoms. There are a spread of C–C bond distances ranging from 1.40–1.51 Å. In the third C+1.64- site, C+1.64- is bonded in a distorted single-bond geometry to two C+1.64- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the fourth C+1.64- site, C+1.64- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+1.64- site, C+1.64- is bonded in a distorted trigonal non-coplanar geometry to one C+1.64- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the sixth C+1.64- site, C+1.64- is bonded in a trigonal planar geometry to three C+1.64- atoms. There is one shorter (1.40 Å) and one longer (1.51 Å) C–C bond length. In the seventh C+1.64- site, C+1.64- is bonded in a distorted trigonal non-coplanar geometry to one C+1.64- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the eighth C+1.64- site, C+1.64- is bonded in a distorted trigonal planar geometry to two C+1.64- and one N3- atom. The C–C bond length is 1.42 Å. The C–N bond length is 1.42 Å. In the ninth C+1.64- site, C+1.64- is bonded in a trigonal planar geometry to three C+1.64- atoms. The C–C bond length is 1.40 Å. In the tenth C+1.64- site, C+1.64- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eleventh C+1.64- site, C+1.64- is bonded in a distorted single-bond geometry to two C+1.64- and one H1+ atom. The C–H bond length is 1.09 Å. N3- is bonded in a distorted T-shaped geometry to two equivalent Si4+ and one C+1.64- atom. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.64- atom.