Materials Data on AlH18C6N2Cl3 by Materials Project

Abstract

AlC6N2H18Cl3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four AlC6N2H18Cl3 clusters. Al3+ is bonded to two N3- and three Cl1- atoms to form AlN2Cl3 trigonal bipyramids that share corners with six CH3N tetrahedra. There are one shorter (2.27 Å) and one longer (2.32 Å) Al–N bond lengths. All Al–Cl bond lengths are 2.17 Å. There are four inequivalent C2- sites. In the first C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the third C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the fourth C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent CH3N tetrahedra and a cornercorner with one AlN2Cl3 trigonal bipyramid. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three C2- atoms to form corner-sharing NAlC3 tetrahedra. In the second N3- site, N3- is bonded to one Al3+ and three C2- atoms to form corner-sharing NAlC3 tetrahedra. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.