skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiMn4O8 by Materials Project

Abstract

LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.08 Å) and four longer (2.25 Å) Li–O bond lengths. There are three inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (1.98 Å)more » and two longer (2.21 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.75+ atoms.« less

Publication Date:
Other Number(s):
mp-769702
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; LiMn4O8; Li-Mn-O
OSTI Identifier:
1299051
DOI:
10.17188/1299051

Citation Formats

The Materials Project. Materials Data on LiMn4O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299051.
The Materials Project. Materials Data on LiMn4O8 by Materials Project. United States. doi:10.17188/1299051.
The Materials Project. 2020. "Materials Data on LiMn4O8 by Materials Project". United States. doi:10.17188/1299051. https://www.osti.gov/servlets/purl/1299051. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1299051,
title = {Materials Data on LiMn4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn4O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are two shorter (2.08 Å) and four longer (2.25 Å) Li–O bond lengths. There are three inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with six MnO6 octahedra. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (1.98 Å) and two longer (2.21 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.75+ atoms.},
doi = {10.17188/1299051},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: