U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Mn2F7 by Materials Project
Abstract
Li2Mn2F7 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 six MnF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with five MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Li–F bond distances ranging from 1.82–2.03 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 a cornercorner with one MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.92–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to sixmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765055
- 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; Li2Mn2F7; F-Li-Mn
- OSTI Identifier:
- 1295598
- DOI:
- https://doi.org/10.17188/1295598
Citation Formats
The Materials Project. Materials Data on Li2Mn2F7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1295598.
The Materials Project. Materials Data on Li2Mn2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1295598
The Materials Project. 2020.
"Materials Data on Li2Mn2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1295598. https://www.osti.gov/servlets/purl/1295598. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1295598,
title = {Materials Data on Li2Mn2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn2F7 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 six MnF6 octahedra and corners with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with five MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Li–F bond distances ranging from 1.82–2.03 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 a cornercorner with one MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.92–2.17 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with three MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.94–2.29 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn+2.50+ atom. 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 bent 150 degrees geometry to one Li1+ and one Mn+2.50+ atom. 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 trigonal planar geometry to two Li1+ and one Mn+2.50+ atom. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn+2.50+ atoms.},
doi = {10.17188/1295598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}