Materials Data on Li5Fe3(OF5)2 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1711534· OSTI ID:1711534

Li5Fe3(OF5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.74 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.98 Å. There are a spread of Li–F bond distances ranging from 1.76–2.31 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.75–2.21 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.89 Å. There are a spread of Li–F bond distances ranging from 1.89–2.13 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.71 Å. There are a spread of Li–F bond distances ranging from 1.94–2.23 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to two O2- and two F1- atoms. There is one shorter (1.67 Å) and one longer (1.75 Å) Fe–O bond length. There are one shorter (2.32 Å) and one longer (2.56 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 1.70–2.46 Å. In the third Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to three F1- atoms. There are two shorter (1.82 Å) and one longer (2.21 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Fe3+, and one F1- atom. The O–F bond length is 2.08 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+, two Fe3+, and one O2- atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ 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: 1711534
• Report Number(s): mp-1177125
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Fe-Li-O
Li5Fe3(OF5)2
crystal structure