DOI: 10.17188/1682124
title: Materials Data on TaSi2H36C12N4Cl by Materials Project

description: TaSi2C12N4H36Cl is gamma plutonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TaSi2C12N4H36Cl clusters. Ta5+ is bonded to four N3- and one Cl1- atom to form TaN4Cl trigonal bipyramids that share corners with two SiC3N tetrahedra and corners with six CH3N tetrahedra. There are a spread of Ta–N bond distances ranging from 2.00–2.05 Å. The Ta–Cl bond length is 2.49 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C3- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.78 Å. In the second Si4+ site, Si4+ is bonded to three C3- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.78 Å. There are twelve inequivalent C3- sites. In the first 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 second C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. 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 third C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. 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 fourth 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 fifth 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 sixth C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. 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 seventh C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. 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 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 CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. 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 twelfth C3- site, C3- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one TaN4Cl trigonal bipyramid. The C–N bond length is 1.47 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C3- atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C3- atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two C3- atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ta5+ and two Si4+ 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 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 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. Cl1- is bonded in a single-bond geometry to one Ta5+ atom.