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Title: Materials Data on Li2VO2F by Materials Project

Abstract

Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one LiO2F4 octahedra, corners with five equivalent VO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. The Li–F bond length is 2.17 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Li–O bond lengths are 2.07 Å. All Li–F bond lengths are 2.11 Å. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO5F octahedra, corners with four equivalent LiO2F4 octahedra, edges with four equivalent VO5F octahedra, and edgesmore » with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Li–O bond lengths are 2.16 Å. All Li–F bond lengths are 2.08 Å. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. The V–F bond length is 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi3V3 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. F1- is bonded to five Li1+ and one V3+ atom to form FLi5V octahedra that share corners with two OLi4V2 octahedra, corners with four equivalent FLi5V octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.« 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:
1306952
Report Number(s):
mp-780295
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; Li2VO2F; F-Li-O-V

Citation Formats

The Materials Project. Materials Data on Li2VO2F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306952.
The Materials Project. Materials Data on Li2VO2F by Materials Project. United States. https://doi.org/10.17188/1306952
The Materials Project. 2020. "Materials Data on Li2VO2F by Materials Project". United States. https://doi.org/10.17188/1306952. https://www.osti.gov/servlets/purl/1306952.
@article{osti_1306952,
title = {Materials Data on Li2VO2F by Materials Project},
author = {The Materials Project},
abstractNote = {Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form LiO5F octahedra that share a cornercorner with one LiO2F4 octahedra, corners with five equivalent VO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. The Li–F bond length is 2.17 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with six LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–6°. Both Li–O bond lengths are 2.07 Å. All Li–F bond lengths are 2.11 Å. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with two equivalent VO5F octahedra, corners with four equivalent LiO2F4 octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Li–O bond lengths are 2.16 Å. All Li–F bond lengths are 2.08 Å. V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with six LiO5F octahedra, edges with four equivalent VO5F octahedra, and edges with eight LiO5F octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 2.00–2.08 Å. The V–F bond length is 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi4V2 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi5V octahedra, corners with five OLi3V3 octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. F1- is bonded to five Li1+ and one V3+ atom to form FLi5V octahedra that share corners with two OLi4V2 octahedra, corners with four equivalent FLi5V octahedra, edges with four equivalent FLi5V octahedra, and edges with eight OLi4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°.},
doi = {10.17188/1306952},
url = {https://www.osti.gov/biblio/1306952}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}