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

Title: Materials Data on Li3Co3OF7 by Materials Project

Abstract

Li3Co3OF7 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 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.68–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.62–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.63–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.63 Å. There are a spread of Li–F bond distances ranging from 2.02–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.65–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–Fmore » bond distances ranging from 1.68–2.59 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Co–O bond length is 1.58 Å. There is one shorter (1.71 Å) and one longer (2.22 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.64 Å) and one longer (1.74 Å) Co–F bond length. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.65 Å) and one longer (1.68 Å) Co–F bond length. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.67 Å) and one longer (1.72 Å) Co–F bond length. In the fifth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Co–O bond length is 1.55 Å. The Co–F bond length is 1.65 Å. In the sixth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Co–F bond distances ranging from 1.63–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Co2+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Co2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Co2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Co2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Co2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom.« less

Publication Date:
Other Number(s):
mp-765761
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; Li3Co3OF7; Co-F-Li-O
OSTI Identifier:
1296267
DOI:
10.17188/1296267

Citation Formats

The Materials Project. Materials Data on Li3Co3OF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296267.
The Materials Project. Materials Data on Li3Co3OF7 by Materials Project. United States. doi:10.17188/1296267.
The Materials Project. 2020. "Materials Data on Li3Co3OF7 by Materials Project". United States. doi:10.17188/1296267. https://www.osti.gov/servlets/purl/1296267. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296267,
title = {Materials Data on Li3Co3OF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Co3OF7 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 2-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.68–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.62–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Li–F bond distances ranging from 1.63–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.63 Å. There are a spread of Li–F bond distances ranging from 2.02–2.30 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.65–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.68–2.59 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one O2- and two F1- atoms. The Co–O bond length is 1.58 Å. There is one shorter (1.71 Å) and one longer (2.22 Å) Co–F bond length. In the second Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.64 Å) and one longer (1.74 Å) Co–F bond length. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.65 Å) and one longer (1.68 Å) Co–F bond length. In the fourth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to two F1- atoms. There is one shorter (1.67 Å) and one longer (1.72 Å) Co–F bond length. In the fifth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Co–O bond length is 1.55 Å. The Co–F bond length is 1.65 Å. In the sixth Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three F1- atoms. There are a spread of Co–F bond distances ranging from 1.63–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Co2+ atom. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Co2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Co2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and two Co2+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the eighth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Co2+ atom. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Co2+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Co2+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ and one Co2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Li1+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom.},
doi = {10.17188/1296267},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: