Materials Data on LiCaF3 by Materials Project
CaLiF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent CaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.88 Å. Ca2+ is bonded to twelve equivalent F1- atoms to form CaF12 cuboctahedra that share corners with twelve equivalent CaF12 cuboctahedra, faces with six equivalent CaF12 cuboctahedra, and faces with eight equivalent LiF6 octahedra. All Ca–F bond lengths are 2.66 Å. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four equivalent Ca2+ 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:
- 1349864
- Report Number(s):
- mp-1017626
- Country of Publication:
- United States
- Language:
- English
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