Materials Data on TiAl3 by Materials Project
Al3Ti is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti is bonded to twelve Al atoms to form TiAl12 cuboctahedra that share corners with four equivalent TiAl12 cuboctahedra, corners with eight equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen equivalent AlTi4Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. There are four shorter (2.72 Å) and eight longer (2.88 Å) Ti–Al bond lengths. 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 TiAl12 cuboctahedra, edges with twenty-four AlTi4Al8 cuboctahedra, faces with six equivalent TiAl12 cuboctahedra, and faces with twelve AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the second Al site, Al is bonded to four equivalent Ti and eight Al atoms to form AlTi4Al8 cuboctahedra that share corners with twelve equivalent AlTi4Al8 cuboctahedra, edges with eight equivalent TiAl12 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with four equivalent TiAl12 cuboctahedra, and faces with fourteen AlTi4Al8 cuboctahedra. All Al–Al bond lengths are 2.72 Å.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1266787
- Report Number(s):
- mp-542915
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on TiAl3 by Materials Project