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DOE OSTI2020

Materials Data on NdAlSi2 by Materials Project

NdAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Nd–Si bond distances ranging from 3.08–3.17 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.57 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three equivalent Nd and four equivalent Al atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd(AlSi)2 by Materials Project

NdAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent Si4- atoms to form NdSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent NdSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Nd–Si bond lengths are 3.05 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent NdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent NdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are three shorter (2.52 Å) and one longer (2.53 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Nd2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiNd3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdAlSi by Materials Project

NdAlSi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Al and six equivalent Si atoms to form a mixture of face and edge-sharing NdAl6Si6 cuboctahedra. All Nd–Al bond lengths are 3.22 Å. All Nd–Si bond lengths are 3.22 Å. Al is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Si atoms. All Al–Si bond lengths are 2.44 Å. Si is bonded in a distorted trigonal planar geometry to six equivalent Nd and three equivalent Al atoms.

36 MATERIALS SCIENCE↗