Materials Data on LiFeAs by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1325168· OSTI ID:1325168

The Materials Project

LiFeAs crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Li1+ is bonded in a 10-coordinate geometry to five equivalent Fe2+ and five equivalent As3- atoms. There are four shorter (2.57 Å) and one longer (2.58 Å) Li–Fe bond lengths. There are four shorter (2.56 Å) and one longer (2.59 Å) Li–As bond lengths. Fe2+ is bonded in a 10-coordinate geometry to five equivalent Li1+ and five equivalent As3- atoms. There are four shorter (2.43 Å) and one longer (2.83 Å) Fe–As bond lengths. As3- is bonded in a 9-coordinate geometry to five equivalent Li1+ and five 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: 1325168
• Report Number(s): mp-1008927
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
LiFeAs
As-Fe-Li