Materials Data on Li5AlO4 by Materials Project
Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with eight equivalent LiO4 trigonal pyramids, and edges with four equivalent LiO4 trigonal pyramids. There is two shorter (1.78 Å) and two longer (1.79 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 61–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.
- 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:
- 1289042
- Report Number(s):
- mp-7535
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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