Materials Data on Li3Fe5OF11 by Materials Project

Dataset · Sun Feb 23 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1306323· OSTI ID:1306323

Li3Fe5OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.82–2.53 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.78–2.46 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.77–2.17 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.69 Å. There are a spread of Fe–F bond distances ranging from 1.93–2.20 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.79–2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Fe–O bond length is 1.75 Å. There are a spread of Fe–F bond distances ranging from 1.91–2.62 Å. In the fifth Fe2+ site, Fe2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.83–2.09 Å. O2- is bonded in a distorted water-like geometry to two Fe2+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Fe2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Fe2+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three Fe2+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe2+ 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: 1306323
• Report Number(s): mp-779353
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Li-O
Li3Fe5OF11
crystal structure