Materials Data on AlH3 by Materials Project

Abstract

AlH3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are a spread of Al–H bond distances ranging from 1.69–1.77 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form corner-sharing AlH6 octahedra. The corner-sharing octahedra tilt angles range from 11–46°. There is four shorter (1.72 Å) and two longer (1.76 Å) Al–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to two Al3+ atoms. In the second H1- site, H1- is bonded in a water-like geometry to two equivalent Al3+ atoms. In the third H1- site, H1- is bonded in a linear geometry to two Al3+ atoms. In the fourth H1- site, H1- is bonded in a linear geometry to two equivalent Al3+ atoms.