U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiBiS2 by Materials Project
Abstract
LiBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and four longer (2.83 Å) Li–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and four longer (2.83 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Bi3+ atoms to form SLi2Bi4 octahedra that share corners with six equivalent SLi2Bi4 octahedra and edges with twelve SLi4Bi2 octahedra. The corner-sharing octahedralmore »
- Publication Date:
- Other Number(s):
- mp-753506
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Bi-Li-S; LiBiS2; crystal structure
- OSTI Identifier:
- 1289043
- DOI:
- https://doi.org/10.17188/1289043
Citation Formats
Materials Data on LiBiS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289043.
Materials Data on LiBiS2 by Materials Project. United States. doi:https://doi.org/10.17188/1289043
2020.
"Materials Data on LiBiS2 by Materials Project". United States. doi:https://doi.org/10.17188/1289043. https://www.osti.gov/servlets/purl/1289043. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289043,
title = {Materials Data on LiBiS2 by Materials Project},
abstractNote = {LiBiS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with four equivalent LiS6 octahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and four longer (2.83 Å) Li–S bond lengths. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent BiS6 octahedra, edges with four equivalent BiS6 octahedra, and edges with eight equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.72 Å) and four longer (2.83 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Li1+ and four equivalent Bi3+ atoms to form SLi2Bi4 octahedra that share corners with six equivalent SLi2Bi4 octahedra and edges with twelve SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1289043},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}