Materials Data on LiMn3O5 by Materials Project
LiMn3O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.86 Å) and two longer (1.87 Å) Li–O bond length. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are four shorter (1.95 Å) and two longer (2.51 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two shorter (2.03 Å) and four longer (2.18 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the second O2- site, O2- is bonded to five Mn3+ atoms to form OMn5 square pyramids that share corners with two equivalent OMn5 square pyramids, corners with four OLiMn3 tetrahedra, edges with three equivalent OMn5 square pyramids, and edges with four OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with seven OLiMn3 tetrahedra, edges with two equivalent OMn5 square pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra that share corners with two equivalent OMn5 square pyramids, corners with seven OLiMn3 tetrahedra, and an edgeedge with one OLiMn3 tetrahedra.
- 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:
- 1299829
- Report Number(s):
- mp-770511
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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