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DOE OSTI2020

Materials Data on Ti2NbAl by Materials Project

Ti2AlNb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.84–3.22 Å. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent Nb, and four equivalent Al atoms. There are one shorter (2.84 Å) and one longer (3.22 Å) Ti–Ti bond lengths. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Ti, four equivalent Nb, and four equivalent Al atoms. There are a spread of Ti–Ti bond distances ranging from 2.84–3.22 Å. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to four Ti, four equivalent Nb, and four equivalent Al atoms. There are one shorter (2.84 Å) and one longer (3.22 Å) Ti–Ti bond lengths. There are a spread of Ti–Nb bond distances ranging from 2.75–2.90 Å. There are a spread of Ti–Al bond distances ranging from 2.78–2.87 Å. Nb is bonded in a 12-coordinate geometry to eight Ti and four equivalent Al atoms. There are two shorter (3.00 Å) and two longer (3.04 Å) Nb–Al bond lengths. Al is bonded to eight Ti and four equivalent Nb atoms to form a mixture of distorted face and corner-sharing AlTi8Nb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3NbAl2 by Materials Project

Ti3NbAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Nb, and five equivalent Al atoms. All Ti–Ti bond lengths are 3.08 Å. All Ti–Nb bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.67–2.79 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Ti, two equivalent Nb, and six equivalent Al atoms. Both Ti–Nb bond lengths are 2.75 Å. All Ti–Al bond lengths are 2.93 Å. Nb is bonded in a 8-coordinate geometry to eight Ti and six equivalent Al atoms. All Nb–Al bond lengths are 3.05 Å. Al is bonded in a 11-coordinate geometry to eight Ti and three equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2NbAl by Materials Project

Ti2AlNb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2AlNb ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Al atom. The Ti–Nb bond length is 2.23 Å. The Ti–Al bond length is 2.70 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Al is bonded in a linear geometry to two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti4(NbAl3)3 by Materials Project

Ti4(NbAl3)3 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, and faces with ten AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to four equivalent Nb and eight equivalent Al atoms to form TiNb4Al8 cuboctahedra that share corners with four equivalent TiNb4Al8 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiNb2Al10 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb4Al8 cuboctahedra, faces with six NbTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Ti–Nb bond lengths are 2.84 Å. All Ti–Al bond lengths are 2.86 Å. In the third Ti site, Ti is bonded to two equivalent Nb and ten Al atoms to form TiNb2Al10 cuboctahedra that share corners with four equivalent TiNb2Al10 cuboctahedra, corners with eight equivalent NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent TiNb2Al10 cuboctahedra, faces with four NbTi4Al8 cuboctahedra, and faces with ten AlTi4Al8 cuboctahedra. Both Ti–Nb bond lengths are 2.84 Å. There are two shorter (2.84 Å) and eight longer (2.86 Å) Ti–Al bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with twelve AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. In the second Nb site, Nb is bonded to four Ti and eight equivalent Al atoms to form NbTi4Al8 cuboctahedra that share corners with four equivalent NbTi4Al8 cuboctahedra, corners with eight equivalent TiNb2Al10 cuboctahedra, edges with four equivalent NbTi4Al8 cuboctahedra, edges with twenty AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Nb–Al bond lengths are 2.86 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ti and eight equivalent Al atoms to form AlTi4Al8 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiNb4Al8 cuboctahedra, edges with eight equivalent NbTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Nb3Al5 cuboctahedra, faces with four equivalent NbTi4Al8 cuboctahedra, faces with six TiNb4Al8 cuboctahedra, and faces with eight equivalent AlTi4Nb3Al5 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the second Al site, Al is bonded to four Ti, three Nb, and five Al atoms to form AlTi4Nb3Al5 cuboctahedra that share corners with twelve equivalent AlTi4Nb3Al5 cuboctahedra, edges with six NbTi4Al8 cuboctahedra, edges with eight TiNb4Al8 cuboctahedra, edges with ten AlTi4Al8 cuboctahedra, faces with three NbTi4Al8 cuboctahedra, faces with four TiNb4Al8 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. There are two shorter (2.83 Å) and two longer (2.85 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗