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Title: Materials Data on LiMnO2 by Materials Project

Abstract

LiMnO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.22 Å) Li–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are amore » spread of Mn–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-35929
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiMnO2; Li-Mn-O
OSTI Identifier:
1207103
DOI:
https://doi.org/10.17188/1207103

Citation Formats

The Materials Project. Materials Data on LiMnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207103.
The Materials Project. Materials Data on LiMnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1207103
The Materials Project. 2020. "Materials Data on LiMnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1207103. https://www.osti.gov/servlets/purl/1207103. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1207103,
title = {Materials Data on LiMnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.22 Å) Li–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.28 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mn–O bond distances ranging from 1.95–2.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Mn3+ atoms.},
doi = {10.17188/1207103},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}