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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Dy3AlC by Materials Project

Dy3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Dy–Al bond lengths are 3.46 Å. Both Dy–C bond lengths are 2.44 Å. Al is bonded to twelve equivalent Dy atoms to form AlDy12 cuboctahedra that share corners with twelve equivalent AlDy12 cuboctahedra, faces with six equivalent AlDy12 cuboctahedra, and faces with eight equivalent CDy6 octahedra. C is bonded to six equivalent Dy atoms to form CDy6 octahedra that share corners with six equivalent CDy6 octahedra and faces with eight equivalent AlDy12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(AlC)3 by Materials Project

Dy(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent C4- atoms to form DyC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent DyC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Dy–C bond lengths are 2.56 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent DyC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent DyC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.10 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.98 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Dy3+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to five Al3+ atoms to form corner-sharing CAl5 trigonal bipyramids.

36 MATERIALS SCIENCE↗