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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 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↗