Materials Data on LiFeF4 by Materials Project

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

DOI:https://doi.org/10.17188/1305334· OSTI ID:1305334

LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two LiFeF4 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent FeF5 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, an edgeedge with one LiF5 trigonal bipyramid, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with two equivalent LiF5 trigonal bipyramids, corners with two equivalent FeF5 trigonal bipyramids, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.87–2.17 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF5 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.84–2.01 Å. In the second Fe3+ site, Fe3+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with two equivalent FeF5 trigonal bipyramids, corners with three equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Fe–F bond distances ranging from 1.86–1.99 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Fe3+ atoms.

• 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: 1305334
• Report Number(s): mp-777898
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Li
LiFeF4
crystal structure