Materials Data on Si2H25C10N by Materials Project

Abstract

Si2C10NH25 is Modderite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two 1,3-bis(di-tert-butylsilyl)-2,2,4,4-tetramethylcyclobutanedisilazane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C3-, one N3-, and one H1+ atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.94 Å. The Si–N bond length is 1.76 Å. The Si–H bond length is 1.51 Å. In the second Si4+ site, Si4+ is bonded to two C3- and two equivalent N3- atoms to form SiC2N2 tetrahedra that share corners with two equivalent SiHC2N tetrahedra and an edgeedge with one SiC2N2 tetrahedra. Both Si–C bond lengths are 1.88 Å. Both Si–N bond lengths are 1.77 Å. There are ten inequivalent C3- sites. In the first C3- site, C3- is bonded in a trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the second C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.53 Å. All C–H bond lengths are 1.10 Å. In the third C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the fourth C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the fifth C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. The C–C bond length is 1.54 Å. All C–H bond lengths are 1.10 Å. In the sixth C3- site, C3- 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 seventh C3- site, C3- is bonded to one Si4+ and three C3- atoms to form corner-sharing CSiC3 tetrahedra. In the eighth C3- site, C3- 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 ninth C3- site, C3- is bonded to one Si4+ and three C3- atoms to form corner-sharing CSiC3 tetrahedra. The C–C bond length is 1.53 Å. In the tenth C3- site, C3- is bonded in a distorted trigonal non-coplanar geometry to one C3- and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are twenty-five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.