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

Title: Materials Data on LiMn2F5 by Materials Project

Abstract

LiMn2F5 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 eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.91 Å) and one longer (1.92 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four LiF4 tetrahedra and edges with five MnF6 octahedra. There are amore » spread of Mn–F bond distances ranging from 2.08–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with five LiF4 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.06–2.24 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with three LiF4 tetrahedra, and edges with five MnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–F bond distances ranging from 2.06–2.32 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-774365
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; LiMn2F5; F-Li-Mn
OSTI Identifier:
1302528
DOI:
10.17188/1302528

Citation Formats

The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302528.
The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States. doi:10.17188/1302528.
The Materials Project. 2020. "Materials Data on LiMn2F5 by Materials Project". United States. doi:10.17188/1302528. https://www.osti.gov/servlets/purl/1302528. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302528,
title = {Materials Data on LiMn2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F5 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 eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.91 Å) and one longer (1.92 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four LiF4 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with five LiF4 tetrahedra and edges with four MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.06–2.24 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with three LiF4 tetrahedra, and edges with five MnF6 octahedra. The corner-sharing octahedra tilt angles range from 14–21°. There are a spread of Mn–F bond distances ranging from 2.06–2.32 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to four Mn2+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.},
doi = {10.17188/1302528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: