Materials Data on Li2Mn3SbO8 by Materials Project
Li2Mn3SbO8 is Hausmannite-derived structured and crystallizes in the trigonal P31c 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 SbO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 62–65°. There is one shorter (1.86 Å) and three longer (2.03 Å) Li–O bond length. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra, corners with six LiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are three shorter (2.02 Å) and three longer (2.05 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Mn+3.67+, and one Sb3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Sb3+ atom to form distorted OLiMn2Sb trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with two equivalent OLiMn2Sb trigonal pyramids, an edgeedge with one OLiMn3 tetrahedra, and edges with two equivalent OLiMn2Sb trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent OLiMn3 tetrahedra, corners with three equivalent OLiMn2Sb trigonal pyramids, and edges with three equivalent OLiMn2Sb trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent OLiMn3 tetrahedra and corners with six equivalent OLiMn2Sb trigonal pyramids.
- 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:
- 1293280
- Report Number(s):
- mp-763186
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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