Materials Data on Sr2AlH7 by Materials Project

Abstract

Sr2AlH7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.49–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.84 Å. Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.73–1.83 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing HSr4 tetrahedra. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom.