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Title: Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–F bond distances ranging from 1.80–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.82–1.92 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+more » is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.95–2.58 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. There are a spread of Mn–F bond distances ranging from 2.10–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, edges with two equivalent MnF6 octahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.36 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-778800
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; LiMnF3; F-Li-Mn
OSTI Identifier:
1305795
DOI:
10.17188/1305795

Citation Formats

The Materials Project. Materials Data on LiMnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305795.
The Materials Project. Materials Data on LiMnF3 by Materials Project. United States. doi:10.17188/1305795.
The Materials Project. 2020. "Materials Data on LiMnF3 by Materials Project". United States. doi:10.17188/1305795. https://www.osti.gov/servlets/purl/1305795. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1305795,
title = {Materials Data on LiMnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–72°. There are a spread of Li–F bond distances ranging from 1.80–1.95 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–F bond distances ranging from 1.82–1.92 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent MnF6 octahedra, corners with two equivalent MnF6 pentagonal pyramids, and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Li–F bond distances ranging from 1.83–1.95 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 1.95–2.58 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one MnF6 octahedra, and edges with two equivalent MnF6 pentagonal pyramids. There are a spread of Mn–F bond distances ranging from 2.10–2.25 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with eight LiF4 tetrahedra, edges with two equivalent MnF6 octahedra, and an edgeedge with one MnF6 pentagonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.36 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the fifth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom.},
doi = {10.17188/1305795},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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