U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaS4O13 by Materials Project
Abstract
BaS4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form distorted corner-sharing SO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.87 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry tomore »
- Publication Date:
- Other Number(s):
- mp-1019557
- 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; Ba-O-S; BaS4O13; crystal structure
- OSTI Identifier:
- 1350854
- DOI:
- https://doi.org/10.17188/1350854
Citation Formats
Materials Data on BaS4O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350854.
Materials Data on BaS4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1350854
2020.
"Materials Data on BaS4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1350854. https://www.osti.gov/servlets/purl/1350854. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1350854,
title = {Materials Data on BaS4O13 by Materials Project},
abstractNote = {BaS4O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form distorted corner-sharing SO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.87 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms.},
doi = {10.17188/1350854},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}