U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2B2O5 by Materials Project
Abstract
Ba2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share edges with four equivalent BaO7 hexagonal pyramids and edges with two equivalent BaO6 pentagonal pyramids. There are a spread of Ba–O bond distances ranging from 2.68–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share edges with two equivalent BaO7 hexagonal pyramids and edges with four equivalent BaO6 pentagonal pyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.77 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry tomore »
- Publication Date:
- Other Number(s):
- mp-753413
- 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; Ba2B2O5; crystal structure
- OSTI Identifier:
- 1289019
- DOI:
- https://doi.org/10.17188/1289019
Citation Formats
Materials Data on Ba2B2O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289019.
Materials Data on Ba2B2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1289019
2020.
"Materials Data on Ba2B2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1289019. https://www.osti.gov/servlets/purl/1289019. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289019,
title = {Materials Data on Ba2B2O5 by Materials Project},
abstractNote = {Ba2B2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 hexagonal pyramids that share edges with four equivalent BaO7 hexagonal pyramids and edges with two equivalent BaO6 pentagonal pyramids. There are a spread of Ba–O bond distances ranging from 2.68–2.92 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted BaO6 pentagonal pyramids that share edges with two equivalent BaO7 hexagonal pyramids and edges with four equivalent BaO6 pentagonal pyramids. There are a spread of Ba–O bond distances ranging from 2.65–2.77 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two B3+ atoms.},
doi = {10.17188/1289019},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}