U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaPrS2 by Materials Project
Abstract
NaPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–S bond lengths are 2.99 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SNa3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.
- Publication Date:
- Other Number(s):
- mp-1220912
- 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; Na-Pr-S; NaPrS2; crystal structure
- OSTI Identifier:
- 1699915
- DOI:
- https://doi.org/10.17188/1699915
Citation Formats
Materials Data on NaPrS2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1699915.
Materials Data on NaPrS2 by Materials Project. United States. doi:https://doi.org/10.17188/1699915
2020.
"Materials Data on NaPrS2 by Materials Project". United States. doi:https://doi.org/10.17188/1699915. https://www.osti.gov/servlets/purl/1699915. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1699915,
title = {Materials Data on NaPrS2 by Materials Project},
abstractNote = {NaPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent S2- atoms to form NaS6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Na–S bond lengths are 2.99 Å. Pr3+ is bonded to six equivalent S2- atoms to form PrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with six equivalent NaS6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–S bond lengths are 2.88 Å. S2- is bonded to three equivalent Na1+ and three equivalent Pr3+ atoms to form a mixture of corner and edge-sharing SNa3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1699915},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}