U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2US3 by Materials Project
Abstract
Na2US3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.91 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.83 Å) and four longer (3.02 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distancesmore »
- Publication Date:
- Other Number(s):
- mp-15886
- 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-S-U; Na2US3; crystal structure
- OSTI Identifier:
- 1191427
- DOI:
- https://doi.org/10.17188/1191427
Citation Formats
Materials Data on Na2US3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1191427.
Materials Data on Na2US3 by Materials Project. United States. doi:https://doi.org/10.17188/1191427
2020.
"Materials Data on Na2US3 by Materials Project". United States. doi:https://doi.org/10.17188/1191427. https://www.osti.gov/servlets/purl/1191427. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1191427,
title = {Materials Data on Na2US3 by Materials Project},
abstractNote = {Na2US3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are four shorter (2.91 Å) and two longer (2.92 Å) Na–S bond lengths. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.83 Å) and four longer (3.02 Å) Na–S bond lengths. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–S bond distances ranging from 2.87–3.04 Å. U4+ is bonded to six S2- atoms to form US6 octahedra that share corners with six NaS6 octahedra, edges with three equivalent US6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of U–S bond distances ranging from 2.70–2.72 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SNa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second S2- site, S2- is bonded to four Na1+ and two equivalent U4+ atoms to form a mixture of edge and corner-sharing SNa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°.},
doi = {10.17188/1191427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}