U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3Pr(BO2)9 by Materials Project
Abstract
Ba3Pr(BO2)9 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 2.76–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pr–O bond lengths are 2.41 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 one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. 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 distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distortedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214611
- 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; Ba3Pr(BO2)9; B-Ba-O-Pr
- OSTI Identifier:
- 1711006
- DOI:
- https://doi.org/10.17188/1711006
Citation Formats
The Materials Project. Materials Data on Ba3Pr(BO2)9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1711006.
The Materials Project. Materials Data on Ba3Pr(BO2)9 by Materials Project. United States. doi:https://doi.org/10.17188/1711006
The Materials Project. 2020.
"Materials Data on Ba3Pr(BO2)9 by Materials Project". United States. doi:https://doi.org/10.17188/1711006. https://www.osti.gov/servlets/purl/1711006. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1711006,
title = {Materials Data on Ba3Pr(BO2)9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Pr(BO2)9 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 2.76–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.79 Å) and three longer (2.95 Å) Ba–O bond lengths. Pr3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pr–O bond lengths are 2.41 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 one shorter (1.34 Å) and two longer (1.41 Å) B–O bond length. 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 distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pr3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.},
doi = {10.17188/1711006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}