U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li5Mn(CoO4)2 by Materials Project
Abstract
Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (2.04 Å) and three longer (2.27 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 MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are three shorter (2.04 Å) and three longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.13 Å. Mn7+ is bonded to six equivalentmore »
- Publication Date:
- Other Number(s):
- mp-1174310
- 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; Co-Li-Mn-O; Li5Mn(CoO4)2; crystal structure
- OSTI Identifier:
- 1653447
- DOI:
- https://doi.org/10.17188/1653447
Citation Formats
Materials Data on Li5Mn(CoO4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1653447.
Materials Data on Li5Mn(CoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1653447
2019.
"Materials Data on Li5Mn(CoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1653447. https://www.osti.gov/servlets/purl/1653447. Pub date:Thu Jan 10 23:00:00 EST 2019
@article{osti_1653447,
title = {Materials Data on Li5Mn(CoO4)2 by Materials Project},
abstractNote = {Li5Mn(CoO4)2 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (2.04 Å) and three longer (2.27 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 MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are three shorter (2.04 Å) and three longer (2.28 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.13 Å. Mn7+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Mn–O bond lengths are 2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are three shorter (2.00 Å) and three longer (2.06 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn7+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co2+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.},
doi = {10.17188/1653447},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 10 23:00:00 EST 2019},
month = {Thu Jan 10 23:00:00 EST 2019}
}