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Title: Materials Data on LiMn8O16 by Materials Project

Abstract

LiMn8O16 crystallizes in the tetragonal P-4m2 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 octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. There are two inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ 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 are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to threemore » equivalent Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms.« less

Publication Date:
Other Number(s):
mp-1222484
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; LiMn8O16; Li-Mn-O
OSTI Identifier:
1749019
DOI:
https://doi.org/10.17188/1749019

Citation Formats

The Materials Project. Materials Data on LiMn8O16 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749019.
The Materials Project. Materials Data on LiMn8O16 by Materials Project. United States. doi:https://doi.org/10.17188/1749019
The Materials Project. 2020. "Materials Data on LiMn8O16 by Materials Project". United States. doi:https://doi.org/10.17188/1749019. https://www.osti.gov/servlets/purl/1749019. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1749019,
title = {Materials Data on LiMn8O16 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn8O16 crystallizes in the tetragonal P-4m2 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 octahedral tilt angles are 59°. All Li–O bond lengths are 1.98 Å. There are two inequivalent Mn+3.88+ sites. In the first Mn+3.88+ site, Mn+3.88+ 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 are a spread of Mn–O bond distances ranging from 1.95–1.98 Å. In the second Mn+3.88+ site, Mn+3.88+ 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.88+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.88+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.88+ atoms.},
doi = {10.17188/1749019},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}