Materials Data on SiH9C3N2Cl3 by Materials Project

Abstract

SiC3N2H9Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1-(trichlorosilyl)-1,2,2-trimethylhydrazine molecules. Si4+ is bonded to one N3- and three Cl1- atoms to form SiNCl3 tetrahedra that share a cornercorner with one CH3N tetrahedra. The Si–N bond length is 1.69 Å. All Si–Cl bond lengths are 2.06 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiNCl3 tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C+1.33- site, C+1.33- 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 two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+1.33- site, C+1.33- 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 two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Si4+, one C+1.33-, and one N3- atom. The N–N bond length is 1.43 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to two C+1.33- and one N3- atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.