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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3AlC2 by Materials Project

Nb3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. In the second Nb site, Nb is bonded to six equivalent C atoms to form edge-sharing NbC6 octahedra. All Nb–C bond lengths are 2.25 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent CNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 17°. C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, corners with three equivalent CNb6 octahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with nine equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2AlC by Materials Project

Nb2AlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent CNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 17°. C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlNb6 cuboctahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Al2C by Materials Project

Nb3Al2C crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb is bonded in a bent 150 degrees geometry to six equivalent Al and two equivalent C atoms. There are a spread of Nb–Al bond distances ranging from 2.94–3.04 Å. Both Nb–C bond lengths are 2.23 Å. Al is bonded to nine equivalent Nb and three equivalent Al atoms to form distorted AlNb9Al3 cuboctahedra that share corners with fifteen equivalent AlNb9Al3 cuboctahedra, edges with three equivalent CNb6 octahedra, faces with ten equivalent AlNb9Al3 cuboctahedra, and faces with four equivalent CNb6 octahedra. All Al–Al bond lengths are 2.64 Å. C is bonded to six equivalent Nb atoms to form distorted CNb6 octahedra that share corners with six equivalent CNb6 octahedra, edges with six equivalent AlNb9Al3 cuboctahedra, and faces with eight equivalent AlNb9Al3 cuboctahedra. The corner-sharing octahedral tilt angles are 24°.

36 MATERIALS SCIENCE↗