Materials Data on Li4V4(OF3)3 by Materials Project

Dataset · Sat Feb 15 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1296402· OSTI ID:1296402

Li4V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.84–2.37 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 2.09 Å. There are a spread of Li–F bond distances ranging from 1.95–2.01 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.51 Å. In the fourth 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 1.82–2.21 Å. There are four inequivalent V+2.75+ sites. In the first V+2.75+ site, V+2.75+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The V–O bond length is 1.72 Å. There are one shorter (1.88 Å) and one longer (2.36 Å) V–F bond lengths. In the second V+2.75+ site, V+2.75+ is bonded in a 1-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.56 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.54 Å. In the third V+2.75+ site, V+2.75+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) V–O bond length. There are one shorter (2.02 Å) and one longer (2.08 Å) V–F bond lengths. In the fourth V+2.75+ site, V+2.75+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.74–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.75+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two V+2.75+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and two V+2.75+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted water-like geometry to two V+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one V+2.75+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V+2.75+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.75+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and one V+2.75+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V+2.75+ atoms. In the ninth F1- site, F1- is bonded in a distorted water-like 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: 1296402
• Report Number(s): mp-765901
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-O-V
Li4V4(OF3)3
crystal structure