Materials Data on Li5BiS4 by Materials Project
Li5BiS4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.52 Å. 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 BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with four equivalent BiS4 trigonal pyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.44–2.59 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with ten LiS4 tetrahedra, corners with two equivalent BiS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one BiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. Bi3+ is bonded to four S2- atoms to form BiS4 trigonal pyramids that share corners with twelve LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Bi–S bond distances ranging from 2.64–2.80 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 48–67°. In the fourth S2- site, S2- is bonded to five Li1+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SLi5Bi octahedra. The corner-sharing octahedra tilt angles range from 48–67°.
- 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:
- 1296863
- Report Number(s):
- mp-766390
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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