U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Mn4OF8 by Materials Project
Abstract
Li2Mn4OF8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–F bond distances ranging from 1.92–1.96 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.10 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.61 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to one O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764374
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li2Mn4OF8; F-Li-Mn-O
- OSTI Identifier:
- 1294818
- DOI:
- https://doi.org/10.17188/1294818
Citation Formats
The Materials Project. Materials Data on Li2Mn4OF8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294818.
The Materials Project. Materials Data on Li2Mn4OF8 by Materials Project. United States. doi:https://doi.org/10.17188/1294818
The Materials Project. 2020.
"Materials Data on Li2Mn4OF8 by Materials Project". United States. doi:https://doi.org/10.17188/1294818. https://www.osti.gov/servlets/purl/1294818. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1294818,
title = {Materials Data on Li2Mn4OF8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn4OF8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Li–F bond distances ranging from 1.85–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–F bond distances ranging from 1.92–1.96 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.10 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.61 Å. In the second Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Mn–O bond length is 2.05 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form distorted MnOF5 octahedra that share corners with two equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and an edgeedge with one MnOF5 octahedra. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Mn–O bond length is 2.09 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.37 Å. O2- is bonded in a distorted tetrahedral geometry to four Mn2+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms.},
doi = {10.17188/1294818},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}