DOI: 10.17188/1683147
title: Materials Data on Si2B2H37C12N5 by Materials Project

description: B2Si2C12N5H37 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B2Si2C12N5H37 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.47 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C3- and one N3- atom. There is two shorter (1.88 Å) and one longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.77 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to three C3- and one N3- atom. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.75 Å. There are twelve inequivalent C3- sites. In the first C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. In the third C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the fourth 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 fifth C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. 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 H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the ninth 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 tenth 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 eleventh C3- site, C3- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the twelfth 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. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one Si4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C3- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C3- atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+, one Si4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C3- atoms. There are thirty-six 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 N3- 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 C3- 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. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C3- atom.