U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Al2S3 by Materials Project
Abstract
Al2S3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent AlS5 trigonal bipyramids, and an edgeedge with one AlS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.24–2.29 Å. In the second Al3+ site, Al3+ is bonded to five S2- atoms to form AlS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent AlS5 trigonal bipyramids. There are a spread of Al–S bond distances ranging from 2.30–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.
- Publication Date:
- Other Number(s):
- mp-2654
- 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; Al-S; Al2S3; crystal structure
- OSTI Identifier:
- 1201189
- DOI:
- https://doi.org/10.17188/1201189
Citation Formats
Materials Data on Al2S3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201189.
Materials Data on Al2S3 by Materials Project. United States. doi:https://doi.org/10.17188/1201189
2020.
"Materials Data on Al2S3 by Materials Project". United States. doi:https://doi.org/10.17188/1201189. https://www.osti.gov/servlets/purl/1201189. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1201189,
title = {Materials Data on Al2S3 by Materials Project},
abstractNote = {Al2S3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent AlS5 trigonal bipyramids, and an edgeedge with one AlS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.24–2.29 Å. In the second Al3+ site, Al3+ is bonded to five S2- atoms to form AlS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent AlS5 trigonal bipyramids. There are a spread of Al–S bond distances ranging from 2.30–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.},
doi = {10.17188/1201189},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}