Materials Data on Ba2AlH7 by Materials Project
Ba2AlH7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Ba–H bond distances ranging from 2.65–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.84 Å. Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.74–1.80 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two Ba2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing HBa4 tetrahedra. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to three Ba2+ and one Al3+ atom.