Materials Data on AlH8C2N by Materials Project

Abstract

Al(CH3)2NH2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Al(CH3)2NH2 clusters. there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two AlH2N2 tetrahedra and corners with four CH3N tetrahedra. Both Al–N bond lengths are 1.97 Å. Both Al–H bond lengths are 1.60 Å. In the second Al3+ site, Al3+ is bonded to two N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two AlH2N2 tetrahedra and corners with four CH3N tetrahedra. Both Al–N bond lengths are 1.97 Å. There is one shorter (1.60 Å) and one longer (1.61 Å) Al–H bond length. In the third Al3+ site, Al3+ is bonded to two N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two AlH2N2 tetrahedra and corners with four CH3N tetrahedra. Both Al–N bond lengths are 1.96 Å. There is one shorter (1.60 Å) and one longer (1.61 Å) Al–H bond length. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two AlH2N2 tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two AlH2N2 tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two AlH2N2 tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two AlH2N2 tetrahedra. The C–N bond length is 1.50 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two AlH2N2 tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two AlH2N2 tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two Al3+ and two C4- atoms to form corner-sharing NAl2C2 tetrahedra. In the second N3- site, N3- is bonded to two Al3+ and two C4- atoms to form corner-sharing NAl2C2 tetrahedra. In the third N3- site, N3- is bonded to two Al3+ and two C4- atoms to form corner-sharing NAl2C2 tetrahedra. There are twenty-three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.