Materials Data on Li5CrS4 by Materials Project
Li5CrS4 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 distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.34–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.33–2.52 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. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.59 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cr3+ atoms to form SLi4Cr2 octahedra that share corners with two equivalent SLi6Cr hexagonal pyramids, corners with four equivalent SLi4Cr2 octahedra, edges with four equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Li1+ and one Cr3+ atom to form distorted SLi6Cr hexagonal pyramids that share a cornercorner with one SLi6Cr hexagonal pyramid, corners with two equivalent SLi4Cr2 octahedra, edges with six equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 54–55°.
- 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:
- 1288622
- Report Number(s):
- mp-752529
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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