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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 five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three MnF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.81 Å) and three longer (1.87 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 two equivalent MnF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Li–F bond distances ranging from 1.83–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent MnF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–F bond distances ranging from 1.80–1.96 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spreadmore » of Li–F bond distances ranging from 1.86–1.94 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnF6 octahedra and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–F bond distances ranging from 1.82–1.98 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four LiF4 tetrahedra and edges with two MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.05–2.40 Å. In the second 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 2.06–2.55 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.30 Å. In the fourth 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 2.03–2.43 Å. In the fifth 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 2.02–2.51 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. 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 in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three 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 to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the twelfth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-774399
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:
1302559
DOI:
10.17188/1302559

Citation Formats

The Materials Project. Materials Data on LiMnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302559.
The Materials Project. Materials Data on LiMnF3 by Materials Project. United States. doi:10.17188/1302559.
The Materials Project. 2020. "Materials Data on LiMnF3 by Materials Project". United States. doi:10.17188/1302559. https://www.osti.gov/servlets/purl/1302559. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302559,
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 five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three MnF6 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.81 Å) and three longer (1.87 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 two equivalent MnF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There are a spread of Li–F bond distances ranging from 1.83–2.01 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with three equivalent MnF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Li–F bond distances ranging from 1.80–1.96 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.94 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two MnF6 octahedra and a cornercorner with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Li–F bond distances ranging from 1.82–1.98 Å. There are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four LiF4 tetrahedra and edges with two MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.05–2.40 Å. In the second 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 2.06–2.55 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with three LiF4 tetrahedra, corners with three equivalent LiF4 trigonal pyramids, and edges with two MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.30 Å. In the fourth 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 2.03–2.43 Å. In the fifth 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 2.02–2.51 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. 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 in a 3-coordinate geometry to two Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and three 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 to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Mn2+ atom. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the twelfth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLiMn3 tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn2+ atom.},
doi = {10.17188/1302559},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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