U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li2Mn3CuO8 by Materials Project
Abstract
Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-849420
- 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; Li2Mn3CuO8; Cu-Li-Mn-O
- OSTI Identifier:
- 1308243
- DOI:
- https://doi.org/10.17188/1308243
Citation Formats
The Materials Project. Materials Data on Li2Mn3CuO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308243.
The Materials Project. Materials Data on Li2Mn3CuO8 by Materials Project. United States. doi:https://doi.org/10.17188/1308243
The Materials Project. 2020.
"Materials Data on Li2Mn3CuO8 by Materials Project". United States. doi:https://doi.org/10.17188/1308243. https://www.osti.gov/servlets/purl/1308243. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1308243,
title = {Materials Data on Li2Mn3CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Mn3CuO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.07 Å) and three longer (2.09 Å) Li–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.94 Å) and one longer (2.12 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six equivalent OLiMn2Cu tetrahedra and corners with three equivalent OMn3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn4+, and one Cu2+ atom to form distorted OLiMn2Cu tetrahedra that share corners with two equivalent OLiMn2Cu tetrahedra, corners with three OMn3Cu trigonal pyramids, edges with two equivalent OLiMn2Cu tetrahedra, and an edgeedge with one OMn3Cu trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Mn4+ and one Cu2+ atom to form distorted OMn3Cu trigonal pyramids that share corners with three equivalent OLiMn2Cu tetrahedra, corners with three equivalent OLiMn3 trigonal pyramids, and edges with three equivalent OLiMn2Cu tetrahedra.},
doi = {10.17188/1308243},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}