DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li2VF4 by Materials Project

Abstract

Li2VF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to formmore » LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom.« less

Publication Date:
Other Number(s):
mp-1177792
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2VF4; F-Li-V
OSTI Identifier:
1663712
DOI:
https://doi.org/10.17188/1663712

Citation Formats

The Materials Project. Materials Data on Li2VF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1663712.
The Materials Project. Materials Data on Li2VF4 by Materials Project. United States. doi:https://doi.org/10.17188/1663712
The Materials Project. 2020. "Materials Data on Li2VF4 by Materials Project". United States. doi:https://doi.org/10.17188/1663712. https://www.osti.gov/servlets/purl/1663712. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1663712,
title = {Materials Data on Li2VF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six VF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–74°. There are a spread of Li–F bond distances ranging from 1.86–2.01 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent VF6 octahedra. There are a spread of V–F bond distances ranging from 2.09–2.17 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the fifth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V2+ atom.},
doi = {10.17188/1663712},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}