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DOE OSTI2020

Materials Data on Nd(AlGa)2 by Materials Project

NdAl2Ga2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Nd–Ga bond lengths are 3.24 Å. All Nd–Al bond lengths are 3.51 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Nd, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.51 Å. All Ga–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Nd and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing AlNd4Ga4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Al3Ga by Materials Project

Nd2GaAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to three equivalent Ga and nine equivalent Al atoms. All Nd–Ga bond lengths are 3.32 Å. There are six shorter (3.33 Å) and three longer (3.34 Å) Nd–Al bond lengths. Ga is bonded to six equivalent Nd and six equivalent Al atoms to form GaNd6Al6 cuboctahedra that share corners with six equivalent GaNd6Al6 cuboctahedra, corners with twelve equivalent AlNd6Al4Ga2 cuboctahedra, edges with six equivalent GaNd6Al6 cuboctahedra, and faces with eighteen equivalent AlNd6Al4Ga2 cuboctahedra. All Ga–Al bond lengths are 2.84 Å. Al is bonded to six equivalent Nd, two equivalent Ga, and four equivalent Al atoms to form AlNd6Al4Ga2 cuboctahedra that share corners with four equivalent GaNd6Al6 cuboctahedra, corners with fourteen equivalent AlNd6Al4Ga2 cuboctahedra, edges with six equivalent AlNd6Al4Ga2 cuboctahedra, faces with six equivalent GaNd6Al6 cuboctahedra, and faces with twelve equivalent AlNd6Al4Ga2 cuboctahedra. All Al–Al bond lengths are 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Al3Ga by Materials Project

Nd2GaAl3 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 two equivalent Ga and ten Al atoms to form a mixture of edge and face-sharing NdAl10Ga2 cuboctahedra. Both Nd–Ga bond lengths are 3.24 Å. There are a spread of Nd–Al bond distances ranging from 3.24–3.27 Å. In the second Nd site, Nd is bonded to four equivalent Ga and eight Al atoms to form a mixture of edge and face-sharing NdAl8Ga4 cuboctahedra. All Nd–Ga bond lengths are 3.23 Å. There are a spread of Nd–Al bond distances ranging from 3.23–3.26 Å. Ga is bonded in a 3-coordinate geometry to six Nd and three Al atoms. There are one shorter (2.58 Å) and two longer (2.61 Å) Ga–Al bond lengths. 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 (2.61 Å) and one longer (2.63 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Nd, two equivalent Ga, and one Al atom. In the third Al site, Al is bonded in a 1-coordinate geometry to six Nd, one Ga, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗