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Title: Materials Data on LiMn12O24 by Materials Project

Abstract

LiMn12O24 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. There are seven inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedramore » that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.96 Å) and two longer (2.00 Å) Mn–O bond length. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms.« less

Publication Date:
Other Number(s):
mp-694894
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; LiMn12O24; Li-Mn-O
OSTI Identifier:
1284709
DOI:
https://doi.org/10.17188/1284709

Citation Formats

The Materials Project. Materials Data on LiMn12O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284709.
The Materials Project. Materials Data on LiMn12O24 by Materials Project. United States. doi:https://doi.org/10.17188/1284709
The Materials Project. 2020. "Materials Data on LiMn12O24 by Materials Project". United States. doi:https://doi.org/10.17188/1284709. https://www.osti.gov/servlets/purl/1284709. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1284709,
title = {Materials Data on LiMn12O24 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn12O24 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.97 Å) and two longer (1.99 Å) Li–O bond length. There are seven inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There is five shorter (1.95 Å) and one longer (1.97 Å) Mn–O bond length. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO4 tetrahedra and edges with six MnO6 octahedra. There is four shorter (1.96 Å) and two longer (2.00 Å) Mn–O bond length. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.97 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.92+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.92+ atoms.},
doi = {10.17188/1284709},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}