U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on La3ScBeS7 by Materials Project
Abstract
BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. All Be–S bond lengths are 2.13 Å. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.49 Å. Sc3+ is bonded to six equivalent S2- atoms to form face-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Sc–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Sc3+ atoms.
- Publication Date:
- Other Number(s):
- mp-866696
- 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; Be-La-S-Sc; La3ScBeS7; crystal structure
- OSTI Identifier:
- 1311669
- DOI:
- https://doi.org/10.17188/1311669
Citation Formats
Materials Data on La3ScBeS7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311669.
Materials Data on La3ScBeS7 by Materials Project. United States. doi:https://doi.org/10.17188/1311669
2020.
"Materials Data on La3ScBeS7 by Materials Project". United States. doi:https://doi.org/10.17188/1311669. https://www.osti.gov/servlets/purl/1311669. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1311669,
title = {Materials Data on La3ScBeS7 by Materials Project},
abstractNote = {BeLa3ScS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four S2- atoms. All Be–S bond lengths are 2.13 Å. La3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.49 Å. Sc3+ is bonded to six equivalent S2- atoms to form face-sharing ScS6 octahedra. There are three shorter (2.56 Å) and three longer (2.58 Å) Sc–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Be2+ and three equivalent La3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Be2+ and three equivalent La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Sc3+ atoms.},
doi = {10.17188/1311669},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}