U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaPSe3 by Materials Project
Abstract
BaPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.87 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom.
- Publication Date:
- Other Number(s):
- mp-11008
- 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-P-Se; BaPSe3; crystal structure
- OSTI Identifier:
- 1187515
- DOI:
- https://doi.org/10.17188/1187515
Citation Formats
Materials Data on BaPSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187515.
Materials Data on BaPSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1187515
2020.
"Materials Data on BaPSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1187515. https://www.osti.gov/servlets/purl/1187515. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1187515,
title = {Materials Data on BaPSe3 by Materials Project},
abstractNote = {BaPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.87 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.20 Å) and two longer (2.21 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one P4+ atom.},
doi = {10.17188/1187515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}