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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg(AlH4)2 by Materials Project

Mg(AlH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(AlH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Mg–H bond lengths are 1.90 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.60 Å) and three longer (1.63 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a linear geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(AlH4)2 by Materials Project

Mg(AlH4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH5 trigonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.87–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Al–H bond distances ranging from 1.63–2.05 Å. In the second Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Al–H bond distances ranging from 1.63–2.04 Å. There are eight inequivalent H1- sites. In the first H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the fifth H1- site, H1- is bonded in a water-like geometry to two Al3+ atoms. In the sixth H1- site, H1- is bonded in a bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom.

36 MATERIALS SCIENCE↗