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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3AlH6 by Materials Project

Na3AlH6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Na–H bond distances ranging from 2.23–2.28 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.27–2.66 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Al–H bond distances ranging from 1.76–1.78 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a 3-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form distorted corner-sharing HNa3Al tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlH4 by Materials Project

NaAlH4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H1- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Na–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Al–H bond lengths are 1.64 Å. H1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Al3H14 by Materials Project

Na5Al3H14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form distorted NaH6 octahedra that share corners with two equivalent NaH6 octahedra, corners with six AlH6 octahedra, and edges with four equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are a spread of Na–H bond distances ranging from 2.22–2.55 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with four equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–71°. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–68°. There is four shorter (1.74 Å) and two longer (1.78 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing HNa3Al trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AlH6 by Materials Project

Na3AlH6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.26–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.41–2.60 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.52 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.76–1.79 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded to four Na1+ and one Al3+ atom to form distorted face-sharing HNa4Al square pyramids. In the second H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a 5-coordinate geometry to four Na1+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a 4-coordinate geometry to three Na1+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlH2 by Materials Project

NaAlH2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na is bonded to six equivalent H atoms to form distorted edge-sharing NaH6 octahedra. There are a spread of Na–H bond distances ranging from 2.23–2.49 Å. Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent H atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Al–H bond length. H is bonded to three equivalent Na and two equivalent Al atoms to form a mixture of distorted edge and corner-sharing HNa3Al2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAlH4 by Materials Project

NaAlH4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five H1- atoms. There are a spread of Na–H bond distances ranging from 2.22–2.30 Å. Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 11–30°. There are a spread of Al–H bond distances ranging from 1.66–1.85 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded to three equivalent Na1+ and one Al3+ atom to form corner-sharing HNa3Al tetrahedra. In the third H1- site, H1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗