Materials Data on TaSiH33C11N5Cl by Materials Project

Abstract

TaSiC11N5H33Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TaSiC11N5H33Cl clusters. Ta5+ is bonded in a 6-coordinate geometry to five N3- and one Cl1- atom. There are a spread of Ta–N bond distances ranging from 2.01–2.33 Å. The Ta–Cl bond length is 2.57 Å. Si4+ is bonded in a tetrahedral geometry to three C+2.36- and one N3- atom. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.76 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- 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 one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the second C+2.36- site, C+2.36- 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 one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the third C+2.36- site, C+2.36- 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 fourth C+2.36- site, C+2.36- 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 one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the fifth C+2.36- site, C+2.36- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C+2.36- site, C+2.36- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the seventh C+2.36- site, C+2.36- 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 eighth C+2.36- site, C+2.36- 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 one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. In the ninth C+2.36- site, C+2.36- 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 C+2.36- site, C+2.36- 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+2.36- site, C+2.36- 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 3-coordinate geometry to one Ta5+, one Si4+, and one N3- atom. The N–N bond length is 1.44 Å. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Ta5+, two C+2.36-, and one N3- atom. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C+2.36- atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C+2.36- atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C+2.36- atoms. There are thirty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the thirty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. In the thirty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.36- atom. Cl1- is bonded in a single-bond geometry to one Ta5+ atom.