U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCaSb by Materials Project
Abstract
CaLiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with twelve equivalent CaSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, and faces with four equivalent CaSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–Sb bond lengths are 2.90 Å. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with twelve equivalent CaSb6 octahedra, and faces with four equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Sb bond lengths are 3.35 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Li1+ and six equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1100409
- 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; Ca-Li-Sb; LiCaSb; crystal structure
- OSTI Identifier:
- 1681233
- DOI:
- https://doi.org/10.17188/1681233
Citation Formats
Materials Data on LiCaSb by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681233.
Materials Data on LiCaSb by Materials Project. United States. doi:https://doi.org/10.17188/1681233
2020.
"Materials Data on LiCaSb by Materials Project". United States. doi:https://doi.org/10.17188/1681233. https://www.osti.gov/servlets/purl/1681233. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1681233,
title = {Materials Data on LiCaSb by Materials Project},
abstractNote = {CaLiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with twelve equivalent CaSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, and faces with four equivalent CaSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–Sb bond lengths are 2.90 Å. Ca2+ is bonded to six equivalent Sb3- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with twelve equivalent CaSb6 octahedra, and faces with four equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–Sb bond lengths are 3.35 Å. Sb3- is bonded in a 4-coordinate geometry to four equivalent Li1+ and six equivalent Ca2+ atoms.},
doi = {10.17188/1681233},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}