Materials Data on TiSi3H30C10(N2Cl)2 by Materials Project

Abstract

TiSi3C10H30(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TiSi3C10H30(N2Cl)2 cluster. Ti4+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Ti–N bond length. There are a spread of Ti–Cl bond distances ranging from 2.26–2.95 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C+3.20- and one N3- atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.77 Å. In the second Si4+ site, Si4+ is bonded to three C+3.20- and one N3- atom to form corner-sharing SiC3N tetrahedra. All Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.77 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two SiC3N tetrahedra and corners with four CH3N tetrahedra. There is two shorter (1.72 Å) and two longer (1.77 Å) Si–N bond length. There are ten inequivalent C+3.20- sites. In the first C+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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+3.20- site, C+3.20- 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 sixth C+3.20- site, C+3.20- 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+3.20- site, C+3.20- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the eighth C+3.20- site, C+3.20- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the ninth C+3.20- site, C+3.20- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one 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 tenth C+3.20- site, C+3.20- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one SiN4 tetrahedra and a cornercorner with one CH3N tetrahedra. The C–N bond length is 1.46 Å. There is one shorter (1.09 Å) and two longer (1.11 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to one Ti4+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C+3.20- atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Si4+ and two C+3.20- atoms. There are thirty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. In the thirtieth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.20- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Ti4+ atoms.