Materials Data on Li3Mn3SiO8 by Materials Project
Li3Mn3SiO8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent SiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.09 Å) and four longer (2.29 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 six equivalent MnO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four LiO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (1.95 Å) and two longer (2.31 Å) Mn–O bond lengths. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.82 Å) and two longer (1.87 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Mn3+, and one Si4+ atom to form OLi2Mn2Si square pyramids that share corners with four equivalent OLi3Mn3 octahedra, corners with five OLi2Mn2Si square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with six OLi2Mn2Si square pyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second O2- site, O2- is bonded to two Li1+, two Mn3+, and one Si4+ atom to form distorted OLi2Mn2Si square pyramids that share corners with nine OLi2Mn2Si square pyramids, edges with four equivalent OLi3Mn3 octahedra, and edges with four OLi2Mn2Si square pyramids. In the third O2- site, O2- is bonded to three Li1+ and three Mn3+ atoms to form OLi3Mn3 octahedra that share corners with two equivalent OLi3Mn3 octahedra, corners with four equivalent OLi2Mn2Si square pyramids, edges with two equivalent OLi3Mn3 octahedra, and edges with ten OLi2Mn2Si square pyramids. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1292267
- Report Number(s):
- mp-761765
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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