skip to main content
Show search Show menu
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3VF6 by Materials Project

Abstract

Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second 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 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 pentagonal pyramid, edges with three equivalent VF6 octahedra, an edgeedge with one LiF6 pentagonal pyramid, and a faceface with one LiF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 pentagonal pyramids, edgesmore » with three equivalent LiF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.« less

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1297749
Report Number(s):
mp-767631
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Li3VF6; F-Li-V

Citation Formats

The Materials Project. Materials Data on Li3VF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297749.
Copy to clipboard
The Materials Project. Materials Data on Li3VF6 by Materials Project. United States. https://doi.org/10.17188/1297749
Copy to clipboard
The Materials Project. 2020. "Materials Data on Li3VF6 by Materials Project". United States. https://doi.org/10.17188/1297749. https://www.osti.gov/servlets/purl/1297749.
Copy to clipboard
@article{osti_1297749,
title = {Materials Data on Li3VF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3VF6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share a cornercorner with one LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, an edgeedge with one VF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Li–F bond distances ranging from 1.97–2.29 Å. In the second 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 1.92–2.03 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share a cornercorner with one LiF6 pentagonal pyramid, edges with three equivalent VF6 octahedra, an edgeedge with one LiF6 pentagonal pyramid, and a faceface with one LiF6 pentagonal pyramid. There are a spread of Li–F bond distances ranging from 1.96–2.22 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 pentagonal pyramids, edges with three equivalent LiF6 octahedra, and an edgeedge with one LiF6 pentagonal pyramid. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one V3+ atom. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one V3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one V3+ atom.},
doi = {10.17188/1297749},
url = {https://www.osti.gov/biblio/1297749}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
https://doi.org/10.17188/1297749
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in OSTI.GOV collections: