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Title: Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There is two shorter (1.87 Å) and two longer (1.97 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 six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atomsmore » to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are two shorter (2.08 Å) and four longer (2.20 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are two shorter (2.08 Å) and four longer (2.20 Å) Mn–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-778554
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; Li2MnF4; F-Li-Mn
OSTI Identifier:
1305612
DOI:
10.17188/1305612

Citation Formats

The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305612.
The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States. doi:10.17188/1305612.
The Materials Project. 2020. "Materials Data on Li2MnF4 by Materials Project". United States. doi:10.17188/1305612. https://www.osti.gov/servlets/purl/1305612. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305612,
title = {Materials Data on Li2MnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There is two shorter (1.87 Å) and two longer (1.97 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 six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are two shorter (2.08 Å) and four longer (2.20 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are two shorter (2.08 Å) and four longer (2.20 Å) Mn–F bond lengths. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fifth F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the eighth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom.},
doi = {10.17188/1305612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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