Materials Data on Li5SbS4 by Materials Project
Li5SbS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with five LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.49 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with four LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two LiS4 tetrahedra. There are two shorter (2.51 Å) and two longer (2.53 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with six LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, corners with four equivalent SbS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. All Li–S bond lengths are 2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 trigonal pyramids and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.40 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with sixteen LiS4 tetrahedra and edges with two equivalent LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.59–2.71 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi5Sb octahedra. The corner-sharing octahedra tilt angles range from 49–68°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four 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:
- 1304202
- Report Number(s):
- mp-776255
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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