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DOE OSTI2020

Materials Data on Ti3Nb(AlC)2 by Materials Project

Ti3Nb(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.90 Å. All Ti–C bond lengths are 2.10 Å. In the second Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.11 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.88 Å. All Ti–C bond lengths are 2.12 Å. 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 2.20 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ti and six equivalent Al atoms to form distorted AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six CTi3Nb3 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six CTi3Nb3 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 19–20°. All Al–Al bond lengths are 3.07 Å. In the second Al site, Al is bonded to three equivalent Ti, three equivalent Nb, and six equivalent Al atoms to form distorted AlTi3Nb3Al6 cuboctahedra that share corners with six equivalent AlTi3Nb3Al6 cuboctahedra, corners with six CTi3Nb3 octahedra, edges with six equivalent AlTi3Nb3Al6 cuboctahedra, edges with six CTi3Nb3 octahedra, and faces with six equivalent AlTi3Nb3Al6 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–19°. All Al–Al bond lengths are 3.07 Å. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Ti atoms to form CTi6 octahedra that share corners with six AlTi6Al6 cuboctahedra, edges with six AlTi6Al6 cuboctahedra, and edges with six equivalent CTi6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNb3(AlC)2 by Materials Project

TiNb3(AlC)2 is H-Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.89 Å. All Ti–C bond lengths are 2.12 Å. There are three 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 2.21 Å. In the second 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 2.86 Å. All Nb–C bond lengths are 2.19 Å. In the third 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. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six CTi3Nb3 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six CTi3Nb3 octahedra. The corner-sharing octahedral tilt angles are 16°. In the second Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ti and three equivalent Nb atoms. There are two inequivalent C sites. In the first C site, C is bonded to three equivalent Ti and three equivalent Nb atoms to form CTi3Nb3 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CTi3Nb3 octahedra. In the second C site, C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNbAlC by Materials Project

TiNbAlC is H-Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Ti–Al bond lengths are 2.88 Å. All Ti–C bond lengths are 2.12 Å. Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.89 Å. All Nb–C bond lengths are 2.18 Å. Al is bonded to three equivalent Ti and three equivalent Nb atoms to form distorted AlTi3Nb3 cuboctahedra that share corners with six CNb6 octahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six CNb6 octahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are two inequivalent C sites. In the first C site, C is bonded to six equivalent Nb atoms to form CNb6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CNb6 octahedra. In the second C site, C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent AlTi3Nb3 cuboctahedra, edges with six equivalent AlTi3Nb3 cuboctahedra, and edges with six equivalent CTi6 octahedra.

36 MATERIALS SCIENCE↗