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DOE OSTI2020

Materials Data on Ti3Nb by Materials Project

Ti3Nb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen equivalent TiTi8Nb4 cuboctahedra. All Ti–Ti bond lengths are 2.92 Å. All Ti–Nb bond lengths are 2.92 Å. Nb is bonded to twelve equivalent Ti atoms to form NbTi12 cuboctahedra that share corners with twelve equivalent NbTi12 cuboctahedra, edges with twenty-four equivalent TiTi8Nb4 cuboctahedra, faces with six equivalent NbTi12 cuboctahedra, and faces with twelve equivalent TiTi8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Nb by Materials Project

Ti3Nb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.99 Å) Ti–Ti bond lengths. All Ti–Nb bond lengths are 2.99 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form distorted TiTi8Nb4 cuboctahedra that share corners with four equivalent TiTi8Nb4 cuboctahedra, corners with eight equivalent NbTi12 cuboctahedra, edges with twenty-four TiTi8Nb4 cuboctahedra, faces with six equivalent NbTi12 cuboctahedra, and faces with twelve TiTi8Nb4 cuboctahedra. All Ti–Nb bond lengths are 2.80 Å. Nb is bonded to twelve Ti atoms to form NbTi12 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with eight equivalent TiTi8Nb4 cuboctahedra, edges with eight equivalent NbTi12 cuboctahedra, edges with sixteen equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with fourteen TiTi8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Nb by Materials Project

Ti3Nb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to twelve Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.82–3.24 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ti and three equivalent Nb atoms. All Ti–Ti bond lengths are 2.90 Å. There are two shorter (2.84 Å) and one longer (3.01 Å) Ti–Nb bond lengths. Nb is bonded in a 12-coordinate geometry to six equivalent Ti and four equivalent Nb atoms. All Nb–Nb bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
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 Ti3Nb by Materials Project

Ti3Nb is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with fourteen equivalent TiTi8Nb4 cuboctahedra, edges with six equivalent NbTi12 cuboctahedra, edges with twelve equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Nb4 cuboctahedra. There are two shorter (2.90 Å) and six longer (2.93 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Nb bond lengths. Nb is bonded to twelve equivalent Ti atoms to form NbTi12 cuboctahedra that share corners with six equivalent NbTi12 cuboctahedra, corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eighteen equivalent TiTi8Nb4 cuboctahedra, faces with eight equivalent NbTi12 cuboctahedra, and faces with twelve equivalent TiTi8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗