U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Y2(B2O5)3 by Materials Project
Abstract
Ba3Y2(B2O5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom.
- Publication Date:
- Other Number(s):
- mp-1019527
- 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-O-Y; Ba3Y2(B2O5)3; crystal structure
- OSTI Identifier:
- 1350861
- DOI:
- https://doi.org/10.17188/1350861
Citation Formats
Materials Data on Ba3Y2(B2O5)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1350861.
Materials Data on Ba3Y2(B2O5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1350861
2020.
"Materials Data on Ba3Y2(B2O5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1350861. https://www.osti.gov/servlets/purl/1350861. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1350861,
title = {Materials Data on Ba3Y2(B2O5)3 by Materials Project},
abstractNote = {Ba3Y2(B2O5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one B3+ atom.},
doi = {10.17188/1350861},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 30 00:00:00 EDT 2020},
month = {Sat May 30 00:00:00 EDT 2020}
}