Materials Data on Li2Cr3SbO8 by Materials Project
Li2Cr3SbO8 is Spinel-derived structured and crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (1.99 Å) and three longer (2.05 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Sb trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2Sb trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Sb trigonal pyramids, and edges with three equivalent OLiCr2Sb trigonal pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1303113
- Report Number(s):
- mp-775393
- Country of Publication:
- United States
- Language:
- English
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