U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr(BO2)3 by Materials Project
Abstract
Pr(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 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 1.34–1.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two B3+ atoms.
- Publication Date:
- Other Number(s):
- mp-11183
- 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-O-Pr; Pr(BO2)3; crystal structure
- OSTI Identifier:
- 1187617
- DOI:
- https://doi.org/10.17188/1187617
Citation Formats
Materials Data on Pr(BO2)3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1187617.
Materials Data on Pr(BO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1187617
2017.
"Materials Data on Pr(BO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1187617. https://www.osti.gov/servlets/purl/1187617. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1187617,
title = {Materials Data on Pr(BO2)3 by Materials Project},
abstractNote = {Pr(BO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.46 Å) and two longer (1.50 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 1.34–1.43 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two B3+ atoms.},
doi = {10.17188/1187617},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}