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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nb3Al2N by Materials Project

Nb3Al2N 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 N atoms. There are a spread of Nb–Al bond distances ranging from 2.90–3.02 Å. Both Nb–N bond lengths are 2.21 Å. Al is bonded to nine equivalent Nb and three equivalent Al atoms to form AlNb9Al3 cuboctahedra that share corners with fifteen equivalent AlNb9Al3 cuboctahedra, edges with three equivalent NNb6 octahedra, faces with ten equivalent AlNb9Al3 cuboctahedra, and faces with four equivalent NNb6 octahedra. All Al–Al bond lengths are 2.62 Å. N is bonded to six equivalent Nb atoms to form distorted NNb6 octahedra that share corners with six equivalent NNb6 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↗
DOE OSTI2020

Materials Data on Nb4AlN3 by Materials Project

Nb4AlN3 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 to six N atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. There are three shorter (2.21 Å) and three longer (2.24 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Nb–Al bond lengths are 2.83 Å. All Nb–N bond lengths are 2.23 Å. Al is bonded to six equivalent Nb and six equivalent Al atoms to form AlNb6Al6 cuboctahedra that share corners with six equivalent AlNb6Al6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb6Al6 cuboctahedra, edges with six equivalent NNb6 octahedra, and faces with six equivalent AlNb6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 13°. All Al–Al bond lengths are 3.01 Å. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with three equivalent AlNb6Al6 cuboctahedra, corners with six equivalent NNb6 octahedra, edges with three equivalent AlNb6Al6 cuboctahedra, edges with six equivalent NNb6 octahedra, and a faceface with one NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3AlN4 by Materials Project

Nb3AlN4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent NbN6 octahedra, corners with three equivalent AlN6 octahedra, edges with three equivalent AlN6 octahedra, and edges with nine NbN6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are three shorter (2.20 Å) and three longer (2.29 Å) Nb–N bond lengths. In the second Nb3+ site, Nb3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–N bond lengths are 2.20 Å. Al3+ is bonded to six equivalent N3- atoms to form AlN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent NbN6 octahedra, and edges with six equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Al–N bond lengths are 2.07 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb3+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded to three equivalent Nb3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing NNb3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4AlN3 by Materials Project

Nb4AlN3 is MAX Phase 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 to six N atoms to form a mixture of corner and edge-sharing NbN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.25 Å) Nb–N bond lengths. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Nb–Al bond lengths are 2.85 Å. All Nb–N bond lengths are 2.20 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent NNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent NNb6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two inequivalent N sites. In the first N site, N is bonded to six equivalent Nb atoms to form a mixture of corner and edge-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Nb atoms to form NNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, corners with three equivalent NNb6 octahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with nine NNb6 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗