Materials Data on V4(OF3)3 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709592· OSTI ID:1709592

V4(OF3)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There is one shorter (1.80 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.00 Å. In the second V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. The V–O bond length is 1.69 Å. There are a spread of V–F bond distances ranging from 1.95–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V+3.75+ 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: 1709592
• Report Number(s): mp-1101199
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-V
V4(OF3)3
crystal structure