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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li12Al3Si4 by Materials Project

Li12Al3Si4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to two equivalent Al and three equivalent Si atoms. There are one shorter (2.75 Å) and one longer (2.76 Å) Li–Al bond lengths. There are a spread of Li–Si bond distances ranging from 2.63–2.76 Å. Al is bonded to eight equivalent Li and four equivalent Si atoms to form AlLi8Si4 cuboctahedra that share corners with eight equivalent SiLi9Al3 cuboctahedra, edges with eight equivalent AlLi8Si4 cuboctahedra, and faces with four equivalent SiLi9Al3 cuboctahedra. All Al–Si bond lengths are 2.84 Å. Si is bonded to nine equivalent Li and three equivalent Al atoms to form distorted SiLi9Al3 cuboctahedra that share corners with six equivalent AlLi8Si4 cuboctahedra, edges with six equivalent SiLi9Al3 cuboctahedra, faces with three equivalent AlLi8Si4 cuboctahedra, and faces with five equivalent SiLi9Al3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Al3Si5 by Materials Project

Li8Al3Si5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Al and one Si atom to form distorted corner-sharing LiAl3Si tetrahedra. All Li–Al bond lengths are 2.71 Å. The Li–Si bond length is 2.67 Å. In the second Li site, Li is bonded to four equivalent Si atoms to form distorted corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.67 Å. In the third Li site, Li is bonded to four equivalent Si atoms to form distorted corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.72 Å. Al is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Al–Si bond lengths are 2.69 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Li and three equivalent Al atoms. In the second Si site, Si is bonded in a distorted tetrahedral geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlSi by Materials Project

LiAlSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Si4- atoms to form LiSi4 tetrahedra that share corners with four equivalent AlSi4 tetrahedra, corners with twelve equivalent LiSi4 tetrahedra, and edges with six equivalent AlSi4 tetrahedra. All Li–Si bond lengths are 2.57 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with four equivalent LiSi4 tetrahedra, corners with twelve equivalent AlSi4 tetrahedra, and edges with six equivalent LiSi4 tetrahedra. All Al–Si bond lengths are 2.57 Å. Si4- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AlSi by Materials Project

Li2AlSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 1-coordinate geometry to four equivalent Li, three equivalent Al, and four equivalent Si atoms. There are three shorter (2.77 Å) and one longer (2.87 Å) Li–Li bond lengths. All Li–Al bond lengths are 2.87 Å. There are one shorter (2.65 Å) and three longer (2.87 Å) Li–Si bond lengths. Al is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Si atoms. All Al–Si bond lengths are 2.49 Å. Si is bonded in a 11-coordinate geometry to eight equivalent Li and three equivalent Al atoms.

36 MATERIALS SCIENCE↗