U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Ta2Se9 by Materials Project
Abstract
Ba3Ta2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.45 Å. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a distorted octahedral geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.41–2.89 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.43–3.06 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and two Ta3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-1195068
- 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-Se-Ta; Ba3Ta2Se9; crystal structure
- OSTI Identifier:
- 1729130
- DOI:
- https://doi.org/10.17188/1729130
Citation Formats
Materials Data on Ba3Ta2Se9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1729130.
Materials Data on Ba3Ta2Se9 by Materials Project. United States. doi:https://doi.org/10.17188/1729130
2019.
"Materials Data on Ba3Ta2Se9 by Materials Project". United States. doi:https://doi.org/10.17188/1729130. https://www.osti.gov/servlets/purl/1729130. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1729130,
title = {Materials Data on Ba3Ta2Se9 by Materials Project},
abstractNote = {Ba3Ta2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.87 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.45 Å. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a distorted octahedral geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.41–2.89 Å. In the second Ta3+ site, Ta3+ is bonded in a 6-coordinate geometry to six Se+1.33- atoms. There are a spread of Ta–Se bond distances ranging from 2.43–3.06 Å. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and two Ta3+ atoms. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ta3+ atom. In the third Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Ba2+ and two Ta3+ atoms. In the fourth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta3+ atom. In the fifth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Ba2+ and one Ta3+ atom. In the sixth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to three Ba2+, two Ta3+, and one Se+1.33- atom. The Se–Se bond length is 2.54 Å. In the seventh Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to three Ba2+ and one Ta3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to two Ba2+, one Ta3+, and one Se+1.33- atom. In the ninth Se+1.33- site, Se+1.33- is bonded in a 1-coordinate geometry to four Ba2+ and one Ta3+ atom.},
doi = {10.17188/1729130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}