Materials Data on Li2AlFeO4 by Materials Project
Li2FeAlO4 is Stannite-like structured and crystallizes in the monoclinic P2_1/c 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 LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Fe3+ atom to form OLi3Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLi2AlFe tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form OLi2AlFe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLiAl2Fe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Al3+ atom to form a mixture of distorted corner and edge-sharing OLi2AlFe tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Al3+ atoms to form OLiAl2Fe tetrahedra that share corners with ten OLi3Fe tetrahedra and an edgeedge with one OLi2AlFe tetrahedra.
- 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:
- 1300030
- Report Number(s):
- mp-770702
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li2AlFeO4 by Materials Project
Materials Data on Li2AlFeO4 by Materials Project