Materials Data on Na3AlH6 by Materials Project

Abstract

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.