Materials Data on Li5SbS4 by Materials Project
Li5SbS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.43 Å) and three longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.55 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.75 Å) and two longer (2.84 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.
- 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:
- 1298256
- Report Number(s):
- mp-768197
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Li5SbS4 by Materials Project
Materials Data on Li5SbS4 by Materials Project