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Title: Materials Data on LiMn7O12 by Materials Project

Abstract

LiMn7O12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–69°. All Li–O bond lengths are 1.91 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.87–2.31 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges withmore » four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.55 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.29+ atoms to form distorted OLiMn3 tetrahedra that share corners with ten OLiMn3 tetrahedra and an edgeedge with one OMn4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+3.29+ atoms. In the third O2- site, O2- is bonded to four Mn+3.29+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-770641
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; LiMn7O12; Li-Mn-O
OSTI Identifier:
1299952
DOI:
10.17188/1299952

Citation Formats

The Materials Project. Materials Data on LiMn7O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299952.
The Materials Project. Materials Data on LiMn7O12 by Materials Project. United States. doi:10.17188/1299952.
The Materials Project. 2020. "Materials Data on LiMn7O12 by Materials Project". United States. doi:10.17188/1299952. https://www.osti.gov/servlets/purl/1299952. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1299952,
title = {Materials Data on LiMn7O12 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn7O12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–69°. All Li–O bond lengths are 1.91 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.87–2.31 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.55 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.29+ atoms to form distorted OLiMn3 tetrahedra that share corners with ten OLiMn3 tetrahedra and an edgeedge with one OMn4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+3.29+ atoms. In the third O2- site, O2- is bonded to four Mn+3.29+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.},
doi = {10.17188/1299952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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