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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SiH17C11N by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H15C5N by Materials Project

Si2C5NH15 is beta Polonium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two tetramethyl-n,n'-bistrimethylsilylcyclodisilazane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form corner-sharing SiC3N tetrahedra. There is two shorter (1.88 Å) and one longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.74 Å. In the second Si4+ site, Si4+ is bonded to two C4- and two equivalent N3- atoms to form SiC2N2 tetrahedra that share corners with two equivalent SiC3N tetrahedra and an edgeedge with one SiC2N2 tetrahedra. Both Si–C bond lengths are 1.88 Å. Both Si–N bond lengths are 1.76 Å. There are five inequivalent C4- sites. In the first C4- site, C4- 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 second C4- site, C4- 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 third C4- site, C4- 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 fourth C4- site, C4- 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 C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H18C7N2 by Materials Project

Si2C7N2H18 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl12447972 molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+2.86- and one N3- atom. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C+2.86- and one N3- atom. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.73 Å. There are seven inequivalent C+2.86- sites. In the first C+2.86- site, C+2.86- 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 second C+2.86- site, C+2.86- 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 third C+2.86- site, C+2.86- 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 fourth C+2.86- site, C+2.86- 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+2.86- site, C+2.86- is bonded in a linear geometry to two N3- atoms. There is one shorter (1.21 Å) and one longer (1.22 Å) C–N bond length. In the sixth C+2.86- site, C+2.86- 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 C+2.86- site, C+2.86- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Si4+ and one C+2.86- atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Si4+ and one C+2.86- atom. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H25C10N by Materials Project

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.

36 MATERIALS SCIENCE↗