Materials Data on LiFeBr4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739010· OSTI ID:1739010

LiFeBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, corners with two equivalent FeBr4 tetrahedra, an edgeedge with one LiBr6 octahedra, and edges with two equivalent FeBr4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–Br bond distances ranging from 2.65–3.08 Å. Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with two equivalent LiBr6 octahedra and edges with two equivalent LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Fe–Br bond distances ranging from 2.33–2.38 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1739010
• Report Number(s): mp-1211043
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Fe-Li
LiFeBr4
crystal structure