Materials Data on LiVF4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1297808· OSTI ID:1297808

LiVF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four VF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–F bond distances ranging from 1.95–2.47 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–F bond distances ranging from 1.90–2.05 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–F bond distances ranging from 1.90–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ 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: 1297808
• Report Number(s): mp-767699
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Li-V
LiVF4
crystal structure