U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ce2SiS5 by Materials Project
Abstract
Ce2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.71–3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.70–2.90 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.21–2.27 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted corner-sharing SCe3Si trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+more »
- Publication Date:
- Other Number(s):
- mp-1197740
- 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; Ce-S-Si; Ce2SiS5; crystal structure
- OSTI Identifier:
- 1728953
- DOI:
- https://doi.org/10.17188/1728953
Citation Formats
Materials Data on Ce2SiS5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728953.
Materials Data on Ce2SiS5 by Materials Project. United States. doi:https://doi.org/10.17188/1728953
2020.
"Materials Data on Ce2SiS5 by Materials Project". United States. doi:https://doi.org/10.17188/1728953. https://www.osti.gov/servlets/purl/1728953. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1728953,
title = {Materials Data on Ce2SiS5 by Materials Project},
abstractNote = {Ce2SiS5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.71–3.11 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ce–S bond distances ranging from 2.70–2.90 Å. Si4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Si–S bond distances ranging from 2.21–2.27 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ce3+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Si4+ atom. In the third S2- site, S2- is bonded to three Ce3+ and one Si4+ atom to form distorted corner-sharing SCe3Si trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ce3+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ce3+ atoms.},
doi = {10.17188/1728953},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}