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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd3AlC by Materials Project

Gd3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Gd–Al bond lengths are 3.49 Å. Both Gd–C bond lengths are 2.47 Å. Al is bonded to twelve equivalent Gd atoms to form AlGd12 cuboctahedra that share corners with twelve equivalent AlGd12 cuboctahedra, faces with six equivalent AlGd12 cuboctahedra, and faces with eight equivalent CGd6 octahedra. C is bonded to six equivalent Gd atoms to form CGd6 octahedra that share corners with six equivalent CGd6 octahedra and faces with eight equivalent AlGd12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(AlC)3 by Materials Project

Gd(AlC)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent C4- atoms to form GdC6 octahedra that share corners with six equivalent AlC4 tetrahedra, edges with six equivalent GdC6 octahedra, and edges with six equivalent AlC4 tetrahedra. All Gd–C bond lengths are 2.59 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 GdC6 octahedra, corners with seven equivalent AlC4 tetrahedra, and edges with three equivalent GdC6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are one shorter (2.02 Å) and three longer (2.11 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 1.99 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Gd3+ 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↗