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Materials Data on Pr3Al by Materials Project

Pr3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Al atoms to form distorted PrPr8Al4 cuboctahedra that share corners with twelve equivalent PrPr8Al4 cuboctahedra, edges with eight equivalent AlPr12 cuboctahedra, edges with sixteen equivalent PrPr8Al4 cuboctahedra, faces with four equivalent AlPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Al4 cuboctahedra. All Pr–Pr bond lengths are 3.49 Å. All Pr–Al bond lengths are 3.49 Å. Al is bonded to twelve equivalent Pr atoms to form AlPr12 cuboctahedra that share corners with twelve equivalent AlPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Al4 cuboctahedra, faces with six equivalent AlPr12 cuboctahedra, and faces with twelve equivalent PrPr8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Pr3Al by Materials Project

Pr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Pr and four equivalent Al atoms. There are a spread of Pr–Pr bond distances ranging from 3.33–3.83 Å. There are two shorter (3.34 Å) and two longer (3.58 Å) Pr–Al bond lengths. Al is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing AlPr12 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Pr3AlN by Materials Project

(Pr3Al)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 Pr3Al framework. In the Pr3Al framework, Pr is bonded in a linear geometry to two equivalent Al atoms. Both Pr–Al bond lengths are 2.79 Å. Al is bonded to six equivalent Pr atoms to form corner-sharing AlPr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗