Materials Data on LiVF4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1305171· OSTI ID:1305171

LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Li–F bond distances ranging from 2.00–2.11 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of V–F bond distances ranging from 1.92–2.06 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V3+ 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: 1305171
• Report Number(s): mp-777566
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-V
LiVF4
crystal structure