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Title: Materials Data on Li6V2OF11 by Materials Project

Abstract

Li6V2OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.57 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two F1- atoms. There is one shorter (1.73 Å) and one longer (2.17 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.65–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.69–2.54 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+more » site, V+3.50+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The V–O bond length is 1.57 Å. There are a spread of V–F bond distances ranging from 1.69–1.98 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 2.29 Å. There are a spread of V–F bond distances ranging from 1.76–2.37 Å. O2- is bonded in a 1-coordinate geometry to two V+3.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V+3.50+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V+3.50+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V+3.50+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one V+3.50+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V+3.50+ atom. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V+3.50+ atom.« less

Publication Date:
Other Number(s):
mp-765834
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; Li6V2OF11; F-Li-O-V
OSTI Identifier:
1296334
DOI:
10.17188/1296334

Citation Formats

The Materials Project. Materials Data on Li6V2OF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296334.
The Materials Project. Materials Data on Li6V2OF11 by Materials Project. United States. doi:10.17188/1296334.
The Materials Project. 2020. "Materials Data on Li6V2OF11 by Materials Project". United States. doi:10.17188/1296334. https://www.osti.gov/servlets/purl/1296334. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1296334,
title = {Materials Data on Li6V2OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {Li6V2OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.74–1.96 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.57 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two F1- atoms. There is one shorter (1.73 Å) and one longer (2.17 Å) Li–F bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.79–2.14 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.65–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.69–2.54 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The V–O bond length is 1.57 Å. There are a spread of V–F bond distances ranging from 1.69–1.98 Å. In the second V+3.50+ site, V+3.50+ is bonded in a 2-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 2.29 Å. There are a spread of V–F bond distances ranging from 1.76–2.37 Å. O2- is bonded in a 1-coordinate geometry to two V+3.50+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.50+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one V+3.50+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V+3.50+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V+3.50+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one V+3.50+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V+3.50+ atom. In the tenth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one V+3.50+ atom. In the eleventh F1- site, F1- is bonded in a distorted water-like geometry to two Li1+ and one V+3.50+ atom.},
doi = {10.17188/1296334},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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