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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiAlH4 by Materials Project

LiAlH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five H1- atoms to form LiH5 trigonal bipyramids that share corners with five equivalent AlH4 tetrahedra and an edgeedge with one LiH5 trigonal bipyramid. There are a spread of Li–H bond distances ranging from 1.87–2.01 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with five equivalent LiH5 trigonal bipyramids. There are a spread of Al–H bond distances ranging from 1.62–1.64 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3AlH6 by Materials Project

Li3AlH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form distorted LiH6 pentagonal pyramids that share corners with two AlH6 octahedra, corners with four equivalent LiH6 pentagonal pyramids, edges with two AlH6 octahedra, and edges with four equivalent LiH6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Li–H bond distances ranging from 1.90–2.08 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 pentagonal pyramids and edges with six equivalent LiH6 pentagonal pyramids. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six equivalent H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 pentagonal pyramids and edges with six equivalent LiH6 pentagonal pyramids. All Al–H bond lengths are 1.75 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted see-saw-like geometry to three equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded to three equivalent Li1+ and one Al3+ atom to form a mixture of edge and corner-sharing HLi3Al trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlH4 by Materials Project

LiAlH4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight equivalent H1- atoms. There are four shorter (2.06 Å) and four longer (2.19 Å) Li–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Al–H bond lengths are 1.65 Å. H1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlH4 by Materials Project

LiAlH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH4 tetrahedra and edges with two equivalent LiH6 octahedra. There are a spread of Li–H bond distances ranging from 1.96–2.11 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There is one shorter (1.63 Å) and three longer (1.64 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a trigonal non-coplanar geometry to two equivalent Li1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlH4 by Materials Project

LiAlH4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAlH4 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 2.02–2.10 Å. Al3+ is bonded in a tetrahedral geometry to four H1- atoms. All Al–H bond lengths are 1.65 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlH2 by Materials Project

LiAlH2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a linear geometry to two equivalent H atoms. Both Li–H bond lengths are 1.99 Å. Al is bonded in a distorted square co-planar geometry to four equivalent H atoms. All Al–H bond lengths are 1.80 Å. H is bonded in a trigonal non-coplanar geometry to one Li and two equivalent Al atoms.

36 MATERIALS SCIENCE↗