DOI: 10.17188/1692828
title: Materials Data on SiB2H50C21N2 by Materials Project

description: B2SiC17N2H38(CH3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of sixteen methane molecules and four B2SiC17N2H38 clusters. In each B2SiC17N2H38 cluster, there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one H1+ atom. There is one shorter (1.42 Å) and one longer (1.50 Å) B–N bond length. The B–H bond length is 1.22 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to two C+2.57- and one N3- atom. There is one shorter (1.62 Å) and one longer (1.63 Å) B–C bond length. The B–N bond length is 1.43 Å. Si4+ is bonded to three C+2.57- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one CC3N tetrahedra. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. The Si–N bond length is 1.82 Å. There are seventeen inequivalent C+2.57- sites. In the first C+2.57- site, C+2.57- is bonded in a distorted trigonal non-coplanar geometry to one C+2.57- 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 C+2.57- site, C+2.57- is bonded in a distorted single-bond geometry to one C+2.57- and one H1+ atom. The C–C bond length is 1.56 Å. The C–H bond length is 1.10 Å. In the third C+2.57- site, C+2.57- is bonded in a 4-coordinate geometry to one B3+, two C+2.57-, and one H1+ atom. Both C–C bond lengths are 1.55 Å. The C–H bond length is 1.10 Å. In the fourth C+2.57- site, C+2.57- is bonded in a trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifth C+2.57- site, C+2.57- is bonded in a distorted single-bond geometry to one C+2.57- and one H1+ atom. The C–H bond length is 1.10 Å. In the sixth C+2.57- site, C+2.57- is bonded to three C+2.57- and one N3- atom to form distorted CC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. There are a spread of C–C bond distances ranging from 1.53–1.55 Å. The C–N bond length is 1.50 Å. In the seventh C+2.57- site, C+2.57- 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 C+2.57- site, C+2.57- 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 C+2.57- site, C+2.57- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the tenth C+2.57- site, C+2.57- is bonded in a distorted trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the eleventh C+2.57- site, C+2.57- is bonded in a trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the twelfth C+2.57- site, C+2.57- is bonded in a distorted trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the thirteenth C+2.57- site, C+2.57- is bonded in a distorted tetrahedral geometry to three C+2.57- and one N3- atom. All C–C bond lengths are 1.54 Å. The C–N bond length is 1.52 Å. In the fourteenth C+2.57- site, C+2.57- is bonded in a trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the fifteenth C+2.57- site, C+2.57- is bonded in a distorted trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixteenth C+2.57- site, C+2.57- is bonded in a trigonal non-coplanar geometry to one C+2.57- and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the seventeenth C+2.57- site, C+2.57- is bonded in a 4-coordinate geometry to one B3+, two C+2.57-, and one H1+ atom. The C–H bond length is 1.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one B3+, one Si4+, and one C+2.57- atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to two B3+ and one C+2.57- atom. There are thirty-eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom. In the thirty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.57- atom.