U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLi(AsS2)2 by Materials Project
Abstract
NaLi(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NaS6 octahedra, and edges with four equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–S bond distances ranging from 2.78–3.07 Å. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent LiS6 octahedra, and edges with four equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–S bond distances ranging from 2.72–2.89 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.38 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220728
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; NaLi(AsS2)2; As-Li-Na-S
- OSTI Identifier:
- 1754789
- DOI:
- https://doi.org/10.17188/1754789
Citation Formats
The Materials Project. Materials Data on NaLi(AsS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1754789.
The Materials Project. Materials Data on NaLi(AsS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1754789
The Materials Project. 2020.
"Materials Data on NaLi(AsS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1754789. https://www.osti.gov/servlets/purl/1754789. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1754789,
title = {Materials Data on NaLi(AsS2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLi(AsS2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent NaS6 octahedra, and edges with four equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Na–S bond distances ranging from 2.78–3.07 Å. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent LiS6 octahedra, and edges with four equivalent NaS6 octahedra. The corner-sharing octahedra tilt angles range from 11–16°. There are a spread of Li–S bond distances ranging from 2.72–2.89 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.38 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.20–2.37 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, two equivalent Li1+, and one As3+ atom to form a mixture of edge and corner-sharing SNa2Li2As square pyramids. In the second S2- site, S2- is bonded to two equivalent Na1+, two equivalent Li1+, and one As3+ atom to form a mixture of edge and corner-sharing SNa2Li2As square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, one Li1+, and two As3+ atoms. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one Na1+, one Li1+, and two As3+ atoms.},
doi = {10.17188/1754789},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon May 04 00:00:00 EDT 2020},
month = {Mon May 04 00:00:00 EDT 2020}
}