U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMn2F6 by Materials Project
Abstract
LiMn2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.02–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are four shorter (1.90 Å) and two longer (2.13 Å) Mn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the second F1- site, F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763784
- 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; LiMn2F6; F-Li-Mn
- OSTI Identifier:
- 1293884
- DOI:
- https://doi.org/10.17188/1293884
Citation Formats
The Materials Project. Materials Data on LiMn2F6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293884.
The Materials Project. Materials Data on LiMn2F6 by Materials Project. United States. doi:https://doi.org/10.17188/1293884
The Materials Project. 2020.
"Materials Data on LiMn2F6 by Materials Project". United States. doi:https://doi.org/10.17188/1293884. https://www.osti.gov/servlets/purl/1293884. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1293884,
title = {Materials Data on LiMn2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.02–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are four shorter (1.90 Å) and two longer (2.13 Å) Mn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms.},
doi = {10.17188/1293884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}