Materials Data on LiSiB by Materials Project
LiBSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Li–Si bond lengths are 2.50 Å. B3+ is bonded to four equivalent Si4- atoms to form distorted corner-sharing BSi4 tetrahedra. All B–Si bond lengths are 2.17 Å. Si4- is bonded in a distorted q6 geometry to six equivalent Li1+ and four equivalent B3+ 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:
- 1720364
- Report Number(s):
- mp-1100392
- Country of Publication:
- United States
- Language:
- English
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