Materials Data on LiCaAs by Materials Project
LiCaAs is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with four equivalent CaAs4 tetrahedra, corners with twelve equivalent LiAs4 tetrahedra, and edges with six equivalent CaAs4 tetrahedra. All Li–As bond lengths are 2.89 Å. Ca2+ is bonded to four equivalent As3- atoms to form CaAs4 tetrahedra that share corners with four equivalent LiAs4 tetrahedra, corners with twelve equivalent CaAs4 tetrahedra, and edges with six equivalent LiAs4 tetrahedra. All Ca–As bond lengths are 2.89 Å. As3- is bonded in a body-centered cubic geometry to four equivalent Li1+ and four equivalent Ca2+ atoms.
- 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:
- 1313411
- Report Number(s):
- mp-961684
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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