Materials Data on LiMg(AlH4)3 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1666875· OSTI ID:1666875

LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Al–H bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1666875
• Report Number(s): mp-1180600
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-H-Li-Mg
LiMg(AlH4)3
crystal structure