U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3In(BO2)9 by Materials Project
Abstract
Ba3InB9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.74 Å) and three longer (2.90 Å) Ba–O bond lengths. In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.20 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 are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degreesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-556038
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ba3In(BO2)9; B-Ba-In-O
- OSTI Identifier:
- 1269130
- DOI:
- https://doi.org/10.17188/1269130
Citation Formats
The Materials Project. Materials Data on Ba3In(BO2)9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1269130.
The Materials Project. Materials Data on Ba3In(BO2)9 by Materials Project. United States. doi:https://doi.org/10.17188/1269130
The Materials Project. 2020.
"Materials Data on Ba3In(BO2)9 by Materials Project". United States. doi:https://doi.org/10.17188/1269130. https://www.osti.gov/servlets/purl/1269130. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1269130,
title = {Materials Data on Ba3In(BO2)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3InB9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.74 Å) and three longer (2.90 Å) Ba–O bond lengths. In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.20 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 are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. 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 1-coordinate geometry to one Ba2+, one In3+, and one B3+ atom.},
doi = {10.17188/1269130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}