Materials Data on Li3Ca by Materials Project
Li3Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to four equivalent Li and four equivalent Ca atoms. All Li–Li bond lengths are 3.25 Å. All Li–Ca bond lengths are 3.37 Å. In the second Li site, Li is bonded in a square co-planar geometry to four equivalent Ca atoms. All Li–Ca bond lengths are 3.25 Å. Ca is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing CaLi12 cuboctahedra.
- 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:
- 1314967
- Report Number(s):
- mp-976075
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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