U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li6MnO4F by Materials Project
Abstract
Li6MnO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. The Li–F bond length is 2.45 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. The Li–F bond length is 2.15 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. The Li–F bond length is 1.90 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. The Li–F bond length ismore »
- Publication Date:
- Other Number(s):
- mp-767576
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Li-Mn-O; Li6MnO4F; crystal structure
- OSTI Identifier:
- 1297709
- DOI:
- https://doi.org/10.17188/1297709
Citation Formats
Materials Data on Li6MnO4F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1297709.
Materials Data on Li6MnO4F by Materials Project. United States. doi:https://doi.org/10.17188/1297709
2020.
"Materials Data on Li6MnO4F by Materials Project". United States. doi:https://doi.org/10.17188/1297709. https://www.osti.gov/servlets/purl/1297709. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1297709,
title = {Materials Data on Li6MnO4F by Materials Project},
abstractNote = {Li6MnO4F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. The Li–F bond length is 2.45 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. The Li–F bond length is 2.15 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–1.95 Å. The Li–F bond length is 1.90 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with four equivalent MnO4F trigonal bipyramids and edges with two equivalent LiO3F tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. The Li–F bond length is 1.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.60 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.93–2.47 Å. The Li–F bond length is 2.24 Å. Mn3+ is bonded to four O2- and one F1- atom to form distorted MnO4F trigonal bipyramids that share corners with eight LiO3F tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. The Mn–F bond length is 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to six Li1+ and one Mn3+ atom. In the second O2- site, O2- is bonded to six Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi6Mn pentagonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom.},
doi = {10.17188/1297709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}