U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2YI7 by Materials Project
Abstract
Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.32–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.33–3.86 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.00–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom.more »
- Publication Date:
- Other Number(s):
- mp-768295
- 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-I-Y; Ba2YI7; crystal structure
- OSTI Identifier:
- 1298349
- DOI:
- https://doi.org/10.17188/1298349
Citation Formats
Materials Data on Ba2YI7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1298349.
Materials Data on Ba2YI7 by Materials Project. United States. doi:https://doi.org/10.17188/1298349
2020.
"Materials Data on Ba2YI7 by Materials Project". United States. doi:https://doi.org/10.17188/1298349. https://www.osti.gov/servlets/purl/1298349. Pub date:Tue Apr 28 20:00:00 EDT 2020
@article{osti_1298349,
title = {Materials Data on Ba2YI7 by Materials Project},
abstractNote = {Ba2YI7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.32–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.33–3.86 Å. Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.00–3.13 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to one Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ atoms.},
doi = {10.17188/1298349},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}