U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaBSbS4 by Materials Project
Abstract
BaBSbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.48 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) B–S bond length. Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SBa3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one B3+, and one Sb3+ atom.
- Publication Date:
- Other Number(s):
- mp-866301
- 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-S-Sb; BaBSbS4; crystal structure
- OSTI Identifier:
- 1311546
- DOI:
- https://doi.org/10.17188/1311546
Citation Formats
Materials Data on BaBSbS4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311546.
Materials Data on BaBSbS4 by Materials Project. United States. doi:https://doi.org/10.17188/1311546
2020.
"Materials Data on BaBSbS4 by Materials Project". United States. doi:https://doi.org/10.17188/1311546. https://www.osti.gov/servlets/purl/1311546. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1311546,
title = {Materials Data on BaBSbS4 by Materials Project},
abstractNote = {BaBSbS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.21–3.48 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) B–S bond length. Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are one shorter (2.42 Å) and two longer (2.56 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one B3+ atom. In the second S2- site, S2- is bonded to three equivalent Ba2+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SBa3Sb trigonal pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one B3+, and one Sb3+ atom.},
doi = {10.17188/1311546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}