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Title: Materials Data on Li3Mn8(OF3)4 by Materials Project

Abstract

Li3Mn8(OF3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share edges with ten MnO2F4 octahedra. Both Li–O bond lengths are 2.15 Å. All Li–F bond lengths are 2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. There are three inequivalent Mn+2.12+ sites. In the first Mn+2.12+ site, Mn+2.12+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with six equivalent MnO2F4 octahedra, edges with two equivalent LiO2F4 octahedra, and edges with six MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. All Mn–O bond lengths are 2.13 Å. Both Mn–F bond lengths are 2.39 Å. In the second Mn+2.12+ site, Mn+2.12+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with three equivalent MnO4F2 octahedra, corners withmore » three equivalent LiF4 tetrahedra, an edgeedge with one LiO2F4 octahedra, and edges with five MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are one shorter (2.18 Å) and one longer (2.19 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the third Mn+2.12+ site, Mn+2.12+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiO2F4 octahedra, and edges with six MnO2F4 octahedra. The Mn–O bond length is 2.20 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+2.12+ atoms to form OLiMn4 square pyramids that share corners with three equivalent OLiMn4 square pyramids, edges with three equivalent OMn5 square pyramids, and an edgeedge with one FLiMn3 trigonal pyramid. In the second O2- site, O2- is bonded to five Mn+2.12+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn5 square pyramids, corners with three equivalent FLiMn3 trigonal pyramids, and edges with three equivalent OLiMn4 square pyramids. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.12+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Mn+2.12+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with three equivalent OMn5 square pyramids and an edgeedge with one OLiMn4 square pyramid. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.12+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+2.12+ atoms.« less

Publication Date:
Other Number(s):
mp-763504
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; Li3Mn8(OF3)4; F-Li-Mn-O
OSTI Identifier:
1293584
DOI:
https://doi.org/10.17188/1293584

Citation Formats

The Materials Project. Materials Data on Li3Mn8(OF3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293584.
The Materials Project. Materials Data on Li3Mn8(OF3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1293584
The Materials Project. 2020. "Materials Data on Li3Mn8(OF3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1293584. https://www.osti.gov/servlets/purl/1293584. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1293584,
title = {Materials Data on Li3Mn8(OF3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn8(OF3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share edges with ten MnO2F4 octahedra. Both Li–O bond lengths are 2.15 Å. All Li–F bond lengths are 2.06 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with nine MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. There are three inequivalent Mn+2.12+ sites. In the first Mn+2.12+ site, Mn+2.12+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with six equivalent MnO2F4 octahedra, edges with two equivalent LiO2F4 octahedra, and edges with six MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. All Mn–O bond lengths are 2.13 Å. Both Mn–F bond lengths are 2.39 Å. In the second Mn+2.12+ site, Mn+2.12+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with three equivalent MnO4F2 octahedra, corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiO2F4 octahedra, and edges with five MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are one shorter (2.18 Å) and one longer (2.19 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.12–2.21 Å. In the third Mn+2.12+ site, Mn+2.12+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with three equivalent LiF4 tetrahedra, an edgeedge with one LiO2F4 octahedra, and edges with six MnO2F4 octahedra. The Mn–O bond length is 2.20 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and four Mn+2.12+ atoms to form OLiMn4 square pyramids that share corners with three equivalent OLiMn4 square pyramids, edges with three equivalent OMn5 square pyramids, and an edgeedge with one FLiMn3 trigonal pyramid. In the second O2- site, O2- is bonded to five Mn+2.12+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn5 square pyramids, corners with three equivalent FLiMn3 trigonal pyramids, and edges with three equivalent OLiMn4 square pyramids. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.12+ atoms. In the second F1- site, F1- is bonded to one Li1+ and three Mn+2.12+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with three equivalent OMn5 square pyramids and an edgeedge with one OLiMn4 square pyramid. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.12+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+2.12+ atoms.},
doi = {10.17188/1293584},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}