Materials Data on LiMg10AlH24 by Materials Project
LiAlMg10H24 is Hydrophilite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with eight MgH6 octahedra, an edgeedge with one MgH6 octahedra, and an edgeedge with one AlH6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Li–H bond distances ranging from 1.91–2.15 Å. There are seven inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of corner and edge-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.92 Å) and four longer (1.97 Å) Mg–H bond length. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent LiH6 octahedra, corners with two equivalent AlH6 octahedra, corners with four MgH6 octahedra, and edges with two MgH6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of Mg–H bond distances ranging from 1.88–2.04 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of corner and edge-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mg–H bond distances ranging from 1.92–1.97 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with eight MgH6 octahedra, an edgeedge with one LiH6 octahedra, and an edgeedge with one AlH6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Mg–H bond distances ranging from 1.88–2.07 Å. In the fifth Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent LiH6 octahedra, corners with six MgH6 octahedra, and edges with two MgH6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Mg–H bond distances ranging from 1.88–2.00 Å. In the sixth Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of corner and edge-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mg–H bond distances ranging from 1.94–1.96 Å. In the seventh Mg2+ site, Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with two equivalent AlH6 octahedra, corners with six MgH6 octahedra, and edges with two MgH6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mg–H bond distances ranging from 1.90–2.03 Å. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with eight MgH6 octahedra, an edgeedge with one LiH6 octahedra, and an edgeedge with one MgH6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Al–H bond distances ranging from 1.71–1.79 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the second H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the third H1- site, H1- is bonded in a trigonal planar geometry to one Li1+ and two Mg2+ atoms. In the fourth H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mg2+ atoms. In the fifth H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the sixth H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the eighth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Al3+ atom. In the tenth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the eleventh H1- site, H1- is bonded in a trigonal planar geometry to three Mg2+ atoms. In the twelfth H1- site, H1- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Al3+ atom.