U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLaS2 by Materials Project
Abstract
NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.97 Å) Na–S bond lengths. La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with four equivalent LaS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.97 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing SNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent La3+ atoms to form SNa4La2 octahedra that share corners with six equivalent SNa4La2 octahedra and edges with twelve SNa2La4 octahedra. The corner-sharing octahedralmore »
- Publication Date:
- Other Number(s):
- mp-1220712
- 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; La-Na-S; NaLaS2; crystal structure
- OSTI Identifier:
- 1711985
- DOI:
- https://doi.org/10.17188/1711985
Citation Formats
Materials Data on NaLaS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711985.
Materials Data on NaLaS2 by Materials Project. United States. doi:https://doi.org/10.17188/1711985
2020.
"Materials Data on NaLaS2 by Materials Project". United States. doi:https://doi.org/10.17188/1711985. https://www.osti.gov/servlets/purl/1711985. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1711985,
title = {Materials Data on NaLaS2 by Materials Project},
abstractNote = {NaLaS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with eight equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.97 Å) Na–S bond lengths. La3+ is bonded to six S2- atoms to form LaS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with four equivalent LaS6 octahedra, and edges with eight equivalent NaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.83 Å) and four longer (2.97 Å) La–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+ and four equivalent La3+ atoms to form a mixture of corner and edge-sharing SNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Na1+ and two equivalent La3+ atoms to form SNa4La2 octahedra that share corners with six equivalent SNa4La2 octahedra and edges with twelve SNa2La4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1711985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}