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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y(AlSi)2 by Materials Project

YAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Y is bonded to six equivalent Si atoms to form distorted YSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent YSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Y–Si bond lengths are 2.97 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent YSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent YSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Y and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiY3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2AlSi2 by Materials Project

Y2AlSi2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to six equivalent Si atoms. There are four shorter (3.00 Å) and two longer (3.03 Å) Y–Si bond lengths. Al is bonded in a 12-coordinate geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.63 Å. Si is bonded in a 9-coordinate geometry to six equivalent Y, two equivalent Al, and one Si atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAlSi by Materials Project

AlSiY crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 2-coordinate geometry to four equivalent Al and five equivalent Si atoms. All Y–Al bond lengths are 3.18 Å. There are a spread of Y–Si bond distances ranging from 2.93–3.03 Å. Al is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Si atoms. All Al–Si bond lengths are 2.67 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al3Si2 by Materials Project

Y2Al3Si2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to six Al and five equivalent Si atoms. There are a spread of Y–Al bond distances ranging from 3.03–3.25 Å. There are a spread of Y–Si bond distances ranging from 2.89–3.01 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted water-like geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.61 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to four equivalent Y and two equivalent Si atoms. Both Al–Si bond lengths are 2.73 Å. Si is bonded in a 9-coordinate geometry to five equivalent Y, three Al, and one Si atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y12Al7Si by Materials Project

Y12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Y–Al bond distances ranging from 2.97–3.73 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Y–Al bond distances ranging from 3.04–3.33 Å. The Y–Si bond length is 3.01 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Y–Al bond distances ranging from 3.09–3.50 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Y atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the third Al site, Al is bonded in a 9-coordinate geometry to nine Y and one Al atom. The Al–Al bond length is 2.77 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗