U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaB2S3O13 by Materials Project
Abstract
BaB2S3O13 crystallizes in the orthorhombic Pnma 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 2.73–3.01 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-1019539
- 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; B-Ba-O-S; BaB2S3O13; crystal structure
- OSTI Identifier:
- 1350853
- DOI:
- https://doi.org/10.17188/1350853
Citation Formats
Materials Data on BaB2S3O13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350853.
Materials Data on BaB2S3O13 by Materials Project. United States. doi:https://doi.org/10.17188/1350853
2020.
"Materials Data on BaB2S3O13 by Materials Project". United States. doi:https://doi.org/10.17188/1350853. https://www.osti.gov/servlets/purl/1350853. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1350853,
title = {Materials Data on BaB2S3O13 by Materials Project},
abstractNote = {BaB2S3O13 crystallizes in the orthorhombic Pnma 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 2.73–3.01 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three SO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ 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 distorted single-bond geometry to one Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom.},
doi = {10.17188/1350853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}