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Title: Materials Data on LiMn28O56 by Materials Project

Abstract

LiMn28O56 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.97 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the second Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the third Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the fourth Mn site, Mn is bonded to six O 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 1.93–1.98 Å. In the fifth Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94more » Å) and five longer (1.95 Å) Mn–O bond length. In the sixth Mn site, Mn is bonded to six O 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 1.93–1.98 Å. In the seventh Mn site, Mn is bonded to six O 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 1.93–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent Mn atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.95 Å. In the tenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.94 Å. In the twelfth O site, O is bonded to one Li and three equivalent Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.93 Å. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.95 Å. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms.« less

Publication Date:
Other Number(s):
mp-775739
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; LiMn28O56; Li-Mn-O
OSTI Identifier:
1303472
DOI:
https://doi.org/10.17188/1303472

Citation Formats

The Materials Project. Materials Data on LiMn28O56 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1303472.
The Materials Project. Materials Data on LiMn28O56 by Materials Project. United States. doi:https://doi.org/10.17188/1303472
The Materials Project. 2020. "Materials Data on LiMn28O56 by Materials Project". United States. doi:https://doi.org/10.17188/1303472. https://www.osti.gov/servlets/purl/1303472. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1303472,
title = {Materials Data on LiMn28O56 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn28O56 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Li–O bond lengths are 1.97 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the second Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the third Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. In the fourth Mn site, Mn is bonded to six O 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 1.93–1.98 Å. In the fifth Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There is one shorter (1.94 Å) and five longer (1.95 Å) Mn–O bond length. In the sixth Mn site, Mn is bonded to six O 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 1.93–1.98 Å. In the seventh Mn site, Mn is bonded to six O 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 1.93–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. All Mn–O bond lengths are 1.95 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to three equivalent Mn atoms. In the second O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.95 Å. In the tenth O site, O is bonded to one Li and three Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.94 Å. In the twelfth O site, O is bonded to one Li and three equivalent Mn atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.93 Å. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. The O–Mn bond length is 1.95 Å. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms. In the nineteenth O site, O is bonded in a distorted T-shaped geometry to three Mn atoms.},
doi = {10.17188/1303472},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}