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DOE OSTI2020

Materials Data on Ti2AlV by Materials Project

Ti2VAl is Tungsten-derived structured and crystallizes in the cubic F-43m 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 four equivalent Ti, six equivalent V, and four equivalent Al atoms. All Ti–Ti bond lengths are 2.74 Å. All Ti–V bond lengths are 3.17 Å. All Ti–Al bond lengths are 2.74 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent V, and six equivalent Al atoms. All Ti–V bond lengths are 2.74 Å. All Ti–Al bond lengths are 3.17 Å. V is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Al atoms. All V–Al bond lengths are 2.74 Å. Al is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent V atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAl2V by Materials Project

TiVAl2 is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ti and eight equivalent Al atoms to form TiTi4Al8 cuboctahedra that share corners with four equivalent TiTi4Al8 cuboctahedra, corners with eight equivalent VAl8V4 cuboctahedra, edges with eight equivalent VAl8V4 cuboctahedra, edges with sixteen equivalent AlTi4Al4V4 cuboctahedra, faces with two equivalent VAl8V4 cuboctahedra, faces with eight equivalent TiTi4Al8 cuboctahedra, and faces with eight equivalent AlTi4Al4V4 cuboctahedra. All Ti–Ti bond lengths are 2.76 Å. All Ti–Al bond lengths are 2.86 Å. V is bonded to four equivalent V and eight equivalent Al atoms to form VAl8V4 cuboctahedra that share corners with four equivalent VAl8V4 cuboctahedra, corners with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with sixteen equivalent AlTi4Al4V4 cuboctahedra, faces with two equivalent TiTi4Al8 cuboctahedra, faces with eight equivalent VAl8V4 cuboctahedra, and faces with eight equivalent AlTi4Al4V4 cuboctahedra. All V–V bond lengths are 2.76 Å. All V–Al bond lengths are 2.74 Å. Al is bonded to four equivalent Ti, four equivalent V, and four equivalent Al atoms to form AlTi4Al4V4 cuboctahedra that share corners with twelve equivalent AlTi4Al4V4 cuboctahedra, edges with eight equivalent TiTi4Al8 cuboctahedra, edges with eight equivalent VAl8V4 cuboctahedra, edges with eight equivalent AlTi4Al4V4 cuboctahedra, faces with four equivalent TiTi4Al8 cuboctahedra, faces with four equivalent VAl8V4 cuboctahedra, and faces with ten equivalent AlTi4Al4V4 cuboctahedra. All Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAlV2 by Materials Project

TiV2Al crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent V, and two equivalent Al atoms. All Ti–Ti bond lengths are 2.69 Å. Both Ti–V bond lengths are 2.67 Å. Both Ti–Al bond lengths are 2.83 Å. There are two inequivalent V sites. In the first V site, V is bonded in a 8-coordinate geometry to two equivalent Ti and six V atoms. There are two shorter (2.55 Å) and four longer (2.69 Å) V–V bond lengths. In the second V site, V is bonded in a 8-coordinate geometry to six V and two equivalent Al atoms. All V–V bond lengths are 2.69 Å. Both V–Al bond lengths are 2.67 Å. Al is bonded in a distorted body-centered cubic geometry to two equivalent Ti, two equivalent V, and four equivalent Al atoms. All Al–Al bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗