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Title: Materials Data on Li4V5O9F by Materials Project

Abstract

Li4V5O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. The Li–F bond length is 2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the second V3+ site, V3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread ofmore » V–O bond distances ranging from 1.79–2.47 Å. The V–F bond length is 2.57 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 1.81–2.49 Å. There are one shorter (1.96 Å) and one longer (2.06 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.46 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms.« less

Publication Date:
Other Number(s):
mp-765807
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; Li4V5O9F; F-Li-O-V
OSTI Identifier:
1296308
DOI:
10.17188/1296308

Citation Formats

The Materials Project. Materials Data on Li4V5O9F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296308.
The Materials Project. Materials Data on Li4V5O9F by Materials Project. United States. doi:10.17188/1296308.
The Materials Project. 2020. "Materials Data on Li4V5O9F by Materials Project". United States. doi:10.17188/1296308. https://www.osti.gov/servlets/purl/1296308. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1296308,
title = {Materials Data on Li4V5O9F by Materials Project},
author = {The Materials Project},
abstractNote = {Li4V5O9F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.67 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. The Li–F bond length is 2.50 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.71 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. In the second V3+ site, V3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.79–2.47 Å. The V–F bond length is 2.57 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of V–O bond distances ranging from 1.81–2.49 Å. There are one shorter (1.96 Å) and one longer (2.06 Å) V–F bond lengths. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.46 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.45 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V3+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three V3+ atoms. F1- is bonded in a 4-coordinate geometry to one Li1+ and three V3+ atoms.},
doi = {10.17188/1296308},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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