U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(PdS2)2 by Materials Project
Abstract
BaPd2S4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.49 Å. There are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd3+ site, Pd3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Pd–S bond distances ranging from 2.35–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and one S2- atom to form a mixture of distorted edge and corner-sharing SBa4S trigonal bipyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, three Pd3+, and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pd3+ atoms.
- Publication Date:
- Other Number(s):
- mp-28967
- 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(PdS2)2; Ba-Pd-S; crystal structure
- OSTI Identifier:
- 1203026
- DOI:
- https://doi.org/10.17188/1203026
Citation Formats
Materials Data on Ba(PdS2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203026.
Materials Data on Ba(PdS2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1203026
2020.
"Materials Data on Ba(PdS2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1203026. https://www.osti.gov/servlets/purl/1203026. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1203026,
title = {Materials Data on Ba(PdS2)2 by Materials Project},
abstractNote = {BaPd2S4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.49 Å. There are two inequivalent Pd3+ sites. In the first Pd3+ site, Pd3+ is bonded in a square co-planar geometry to four S2- atoms. All Pd–S bond lengths are 2.36 Å. In the second Pd3+ site, Pd3+ is bonded in a distorted rectangular see-saw-like geometry to five S2- atoms. There are a spread of Pd–S bond distances ranging from 2.35–3.17 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Ba2+ and one S2- atom to form a mixture of distorted edge and corner-sharing SBa4S trigonal bipyramids. The S–S bond length is 2.09 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Ba2+, three Pd3+, and one S2- atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pd3+ atoms.},
doi = {10.17188/1203026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}