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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaAlSi2 by Materials Project

LaAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of La–Si bond distances ranging from 3.14–3.24 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.58 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent La and four equivalent Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(AlSi)2 by Materials Project

La(AlSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La2+ is bonded to six equivalent Si4- atoms to form LaSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent LaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All La–Si bond lengths are 3.11 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent LaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are three shorter (2.53 Å) and one longer (2.54 Å) Al–Si bond lengths. Si4- is bonded to three equivalent La2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiLa3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Al2Si3)2 by Materials Project

La3(Al2Si3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. In the second La site, La is bonded to six equivalent Si atoms to form distorted LaSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent LaSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All La–Si bond lengths are 3.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Si atoms to form AlSi4 tetrahedra that share corners with three equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.52 Å) and one longer (2.58 Å) Al–Si bond lengths. In the second Al site, Al is bonded to four Si atoms to form AlSi4 tetrahedra that share corners with three equivalent LaSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent LaSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.52 Å) and one longer (2.54 Å) Al–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded to three equivalent La and four Al atoms to form a mixture of distorted corner and edge-sharing SiLa3Al4 pentagonal bipyramids. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.43 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent La and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaAlSi by Materials Project

AlSiLa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing LaAl6Si6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Al bond lengths. There are two shorter (3.27 Å) and four longer (3.30 Å) La–Si bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six equivalent La and three Si atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Al–La bond lengths. There are one shorter (2.46 Å) and two longer (2.49 Å) Al–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. The Si–Al bond length is 2.46 Å. In the second Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three equivalent Al atoms. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths. In the fourth Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent La and three Al atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Si–La bond lengths.

36 MATERIALS SCIENCE↗