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Materials Data on Nd3Al by Materials Project

Nd3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Al atoms to form distorted NdNd8Al4 cuboctahedra that share corners with twelve equivalent NdNd8Al4 cuboctahedra, edges with eight equivalent AlNd12 cuboctahedra, edges with sixteen equivalent NdNd8Al4 cuboctahedra, faces with four equivalent AlNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Al4 cuboctahedra. All Nd–Nd bond lengths are 3.47 Å. All Nd–Al bond lengths are 3.47 Å. Al is bonded to twelve equivalent Nd atoms to form AlNd12 cuboctahedra that share corners with twelve equivalent AlNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Al4 cuboctahedra, faces with six equivalent AlNd12 cuboctahedra, and faces with twelve equivalent NdNd8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Nd3Al by Materials Project

Nd3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Nd and four equivalent Al atoms. There are a spread of Nd–Nd bond distances ranging from 3.30–3.79 Å. There are two shorter (3.32 Å) and two longer (3.55 Å) Nd–Al bond lengths. Al is bonded to twelve equivalent Nd atoms to form a mixture of face and corner-sharing AlNd12 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Nd3AlN by Materials Project

(Nd3Al)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Nd3Al framework. In the Nd3Al framework, Nd is bonded in a linear geometry to two equivalent Al atoms. Both Nd–Al bond lengths are 2.77 Å. Al is bonded to six equivalent Nd atoms to form corner-sharing AlNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗