Materials Data on TiAuBr by Materials Project
TiAuBr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded to six equivalent Au1- and four equivalent Br1- atoms to form a mixture of distorted face and corner-sharing TiAu6Br4 tetrahedra. All Ti–Au bond lengths are 3.20 Å. All Ti–Br bond lengths are 2.77 Å. Au1- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Br1- atoms. All Au–Br bond lengths are 2.77 Å. Br1- is bonded in a body-centered cubic geometry to four equivalent Ti2+ and four equivalent Au1- atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1711469
- Report Number(s):
- mp-1100442
- Country of Publication:
- United States
- Language:
- English
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