Materials Data on LiFeAs by Materials Project
LiFeAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Li1+ is bonded to five equivalent As3- atoms to form distorted LiAs5 trigonal bipyramids that share corners with twelve equivalent FeAs4 tetrahedra, corners with four equivalent LiAs5 trigonal bipyramids, edges with four equivalent FeAs4 tetrahedra, and edges with eight equivalent LiAs5 trigonal bipyramids. There are one shorter (2.71 Å) and four longer (2.76 Å) Li–As bond lengths. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra, corners with twelve equivalent LiAs5 trigonal bipyramids, edges with four equivalent FeAs4 tetrahedra, and edges with four equivalent LiAs5 trigonal bipyramids. All Fe–As bond lengths are 2.34 Å. As3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and four equivalent Fe2+ atoms.
- 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:
- 1196927
- Report Number(s):
- mp-21471
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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