Materials Data on LiBF4 by Materials Project
LiBF4 is quartz (alpha)-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent BF4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.91 Å) Li–F bond length. B3+ is bonded to four F1- atoms to form BF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra. All B–F bond lengths are 1.42 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.
- 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:
- 1188780
- Report Number(s):
- mp-12403
- Country of Publication:
- United States
- Language:
- English
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