Materials Data on LiAlH34(C3N)4 by Materials Project

Abstract

LiAlH34(C3N)4 is alpha-like structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two LiAlH34(C3N)4 clusters. Li1+ is bonded to four N3- and one H1+ atom to form LiHN4 trigonal bipyramids that share a cornercorner with one AlH4 tetrahedra and corners with six CH3N tetrahedra. There are one shorter (2.17 Å) and three longer (2.31 Å) Li–N bond lengths. The Li–H bond length is 1.91 Å. Al3+ is bonded to four H1+ atoms to form AlH4 tetrahedra that share a cornercorner with one LiHN4 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.66 Å) Al–H bond length. There are four inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- 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 LiHN4 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 second C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.17- site, C+2.17- 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 LiHN4 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. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three equivalent C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. In the second N3- site, N3- is bonded to one Li1+ and three C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Li1+ and one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- 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 C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom.