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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd(AlGe)2 by Materials Project

NdAl2Ge2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd is bonded to six equivalent Ge atoms to form distorted NdGe6 octahedra that share corners with twelve equivalent AlGe4 tetrahedra, edges with six equivalent NdGe6 octahedra, and edges with six equivalent AlGe4 tetrahedra. All Nd–Ge bond lengths are 3.09 Å. Al is bonded to four equivalent Ge atoms to form distorted AlGe4 tetrahedra that share corners with six equivalent NdGe6 octahedra, corners with six equivalent AlGe4 tetrahedra, edges with three equivalent NdGe6 octahedra, and edges with three equivalent AlGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. All Al–Ge bond lengths are 2.57 Å. Ge is bonded to three equivalent Nd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing GeNd3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Al3Ge by Materials Project

Nd2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to ten Al and two equivalent Ge atoms to form a mixture of face and edge-sharing NdAl10Ge2 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.28–3.32 Å. Both Nd–Ge bond lengths are 3.29 Å. In the second Nd site, Nd is bonded to eight Al and four equivalent Ge atoms to form a mixture of face and edge-sharing NdAl8Ge4 cuboctahedra. There are a spread of Nd–Al bond distances ranging from 3.28–3.31 Å. All Nd–Ge bond lengths are 3.27 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Nd and three Al atoms. There are two shorter (2.51 Å) and one longer (2.52 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Nd, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.52 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Nd, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.49 Å. Ge is bonded in a distorted trigonal planar geometry to six Nd and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2AlGe6 by Materials Project

Nd2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.38 Å) and one longer (3.40 Å) Nd–Al bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.14–3.39 Å. Al is bonded in a 5-coordinate geometry to four equivalent Nd and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.54–2.65 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Nd, one Al, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Nd and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Nd, one Al, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Nd, one Al, and three Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Nd, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å.

36 MATERIALS SCIENCE↗