Materials Data on LiAlH16(CN)4 by Materials Project

Abstract

LiAlH16(CN)4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with four CH3N tetrahedra, and an edgeedge with one AlN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.31 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent LiN4 tetrahedra, corners with four CH3N tetrahedra, and an edgeedge with one LiN4 tetrahedra. All Al–N bond lengths are 1.89 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 a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. 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 second C2- site, C2- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.47 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 a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.47 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 a cornercorner with one LiN4 tetrahedra and a cornercorner with one AlN4 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, one C2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a 4-coordinate geometry to one Li1+, one Al3+, one C2-, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded to one Li1+, one Al3+, one C2-, and one H1+ atom to form distorted corner-sharing NLiAlHC tetrahedra. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded to one Li1+, one Al3+, one C2-, and one H1+ atom to form distorted corner-sharing NLiAlHC tetrahedra. The N–H bond length is 1.02 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- 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. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom.