Materials Data on Li5MnO4 by Materials Project
Li5MnO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.27 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.29 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.03 Å. Mn3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing OLi4Mn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–63°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mn3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with three OLi5Mn octahedra, corners with two equivalent OLi4Mn trigonal bipyramids, edges with three OLi5Mn octahedra, and an edgeedge with one OLi4Mn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–54°. In the fourth O2- site, O2- is bonded to five Li1+ and one Mn3+ atom to form distorted OLi5Mn octahedra that share corners with three OLi5Mn octahedra, corners with three equivalent OLi4Mn trigonal bipyramids, edges with two equivalent OLi5Mn octahedra, and an edgeedge with one OLi4Mn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–74°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1299831
- Report Number(s):
- mp-770514
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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