U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3AsO4 by Materials Project
Abstract
Li3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.
- Publication Date:
- Other Number(s):
- mp-9197
- 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-Li-O; Li3AsO4; crystal structure
- OSTI Identifier:
- 1313039
- DOI:
- https://doi.org/10.17188/1313039
Citation Formats
Materials Data on Li3AsO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1313039.
Materials Data on Li3AsO4 by Materials Project. United States. doi:https://doi.org/10.17188/1313039
2020.
"Materials Data on Li3AsO4 by Materials Project". United States. doi:https://doi.org/10.17188/1313039. https://www.osti.gov/servlets/purl/1313039. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1313039,
title = {Materials Data on Li3AsO4 by Materials Project},
abstractNote = {Li3AsO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with twelve LiO4 tetrahedra. All As–O bond lengths are 1.73 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one As5+ atom to form corner-sharing OLi3As tetrahedra.},
doi = {10.17188/1313039},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}