Materials Data on TiAl2 by Materials Project
TiAl2 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded to two equivalent Ti and ten Al atoms to form distorted TiTi2Al10 cuboctahedra that share corners with four equivalent AlTi4Al8 cuboctahedra, corners with eight equivalent TiTi2Al10 cuboctahedra, edges with four equivalent TiTi2Al10 cuboctahedra, edges with twenty AlTi6Al6 cuboctahedra, faces with seven equivalent TiTi2Al10 cuboctahedra, and faces with eleven AlTi4Al8 cuboctahedra. Both Ti–Ti bond lengths are 3.03 Å. There are a spread of Ti–Al bond distances ranging from 2.74–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Ti and six Al atoms to form AlTi6Al6 cuboctahedra that share corners with twelve AlTi6Al6 cuboctahedra, edges with eight equivalent TiTi2Al10 cuboctahedra, edges with sixteen AlTi4Al8 cuboctahedra, faces with six equivalent TiTi2Al10 cuboctahedra, and faces with twelve AlTi6Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 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 four equivalent TiTi2Al10 cuboctahedra, corners with eight AlTi6Al6 cuboctahedra, edges with twelve equivalent TiTi2Al10 cuboctahedra, edges with twelve equivalent AlTi6Al6 cuboctahedra, faces with five equivalent TiTi2Al10 cuboctahedra, and faces with thirteen AlTi6Al6 cuboctahedra. All Al–Al bond lengths are 2.81 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:
- 1274002
- Report Number(s):
- mp-567705
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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