Materials Data on Li2Ca by Materials Project
CaLi2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.07–3.09 Å. There are four shorter (3.61 Å) and two longer (3.62 Å) Li–Ca bond lengths. In the second Li site, Li is bonded to six equivalent Li and six equivalent Ca atoms to form a mixture of edge, face, and corner-sharing LiLi6Ca6 cuboctahedra. All Li–Ca bond lengths are 3.61 Å. Ca is bonded in a 12-coordinate geometry to twelve Li and four equivalent Ca atoms. There are three shorter (3.77 Å) and one longer (3.78 Å) Ca–Ca bond lengths.
- 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:
- 1275722
- Report Number(s):
- mp-570466
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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