Materials Data on Li3Al by Materials Project
Li3Al is Uranium Silicide-like structured and 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 to eight Li and four equivalent Al atoms to form distorted LiLi8Al4 cuboctahedra that share corners with twelve equivalent LiLi8Al4 cuboctahedra, edges with eight equivalent LiLi8Al4 cuboctahedra, edges with eight equivalent AlLi12 cuboctahedra, faces with four equivalent AlLi12 cuboctahedra, and faces with ten equivalent LiLi8Al4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.94 Å) Li–Li bond lengths. All Li–Al bond lengths are 2.94 Å. In the second Li site, Li is bonded in a square co-planar geometry to eight equivalent Li and four equivalent Al atoms. All Li–Al bond lengths are 2.77 Å. Al is bonded to twelve Li atoms to form AlLi12 cuboctahedra that share corners with four equivalent AlLi12 cuboctahedra, edges with eight equivalent AlLi12 cuboctahedra, edges with sixteen equivalent LiLi8Al4 cuboctahedra, faces with four equivalent AlLi12 cuboctahedra, and faces with eight equivalent LiLi8Al4 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:
- 1314897
- Report Number(s):
- mp-975868
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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