U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCaAs by Materials Project
Abstract
LiCaAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.77 Å. Ca2+ is bonded to five equivalent As3- atoms to form distorted CaAs5 square pyramids that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.11 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1095289
- 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; As-Ca-Li; LiCaAs; crystal structure
- OSTI Identifier:
- 1728819
- DOI:
- https://doi.org/10.17188/1728819
Citation Formats
Materials Data on LiCaAs by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728819.
Materials Data on LiCaAs by Materials Project. United States. doi:https://doi.org/10.17188/1728819
2020.
"Materials Data on LiCaAs by Materials Project". United States. doi:https://doi.org/10.17188/1728819. https://www.osti.gov/servlets/purl/1728819. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728819,
title = {Materials Data on LiCaAs by Materials Project},
abstractNote = {LiCaAs crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with two equivalent LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.63–2.77 Å. Ca2+ is bonded to five equivalent As3- atoms to form distorted CaAs5 square pyramids that share corners with eight equivalent CaAs5 square pyramids, corners with eight equivalent LiAs4 tetrahedra, edges with six equivalent CaAs5 square pyramids, and edges with six equivalent LiAs4 tetrahedra. There are a spread of Ca–As bond distances ranging from 3.01–3.11 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Li1+ and five equivalent Ca2+ atoms.},
doi = {10.17188/1728819},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}