U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMn7O12 by Materials Project
Abstract
LiMn7O12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd 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 octahedra tilt angles range from 58–69°. All Li–O bond lengths are 1.91 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.87–2.31 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges withmore »
- Publication Date:
- Other Number(s):
- mp-770641
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; Li-Mn-O; LiMn7O12
- OSTI Identifier:
- 1299952
- DOI:
- https://doi.org/10.17188/1299952
Citation Formats
Materials Data on LiMn7O12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1299952.
Materials Data on LiMn7O12 by Materials Project. United States. doi:https://doi.org/10.17188/1299952
2020.
"Materials Data on LiMn7O12 by Materials Project". United States. doi:https://doi.org/10.17188/1299952. https://www.osti.gov/servlets/purl/1299952. Pub date:Tue Apr 28 20:00:00 EDT 2020
@article{osti_1299952,
title = {Materials Data on LiMn7O12 by Materials Project},
abstractNote = {LiMn7O12 is Hausmannite-derived structured and crystallizes in the tetragonal I4_1/acd 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 octahedra tilt angles range from 58–69°. All Li–O bond lengths are 1.91 Å. There are four inequivalent Mn+3.29+ sites. In the first Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.87–2.31 Å. In the second Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the third Mn+3.29+ site, Mn+3.29+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the fourth Mn+3.29+ site, Mn+3.29+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.07 Å) and four longer (2.55 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.29+ atoms to form distorted OLiMn3 tetrahedra that share corners with ten OLiMn3 tetrahedra and an edgeedge with one OMn4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Mn+3.29+ atoms. In the third O2- site, O2- is bonded to four Mn+3.29+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra.},
doi = {10.17188/1299952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}