U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BPPbO5 by Materials Project
Abstract
PbBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one P5+ atom.
- Publication Date:
- Other Number(s):
- mp-21266
- 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-P-Pb; BPPbO5; crystal structure
- OSTI Identifier:
- 1196534
- DOI:
- https://doi.org/10.17188/1196534
Citation Formats
Materials Data on BPPbO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1196534.
Materials Data on BPPbO5 by Materials Project. United States. doi:https://doi.org/10.17188/1196534
2020.
"Materials Data on BPPbO5 by Materials Project". United States. doi:https://doi.org/10.17188/1196534. https://www.osti.gov/servlets/purl/1196534. Pub date:Mon Jul 13 20:00:00 EDT 2020
@article{osti_1196534,
title = {Materials Data on BPPbO5 by Materials Project},
abstractNote = {PbBPO5 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent PO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–O bond length. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+, two equivalent Pb2+, and one P5+ atom.},
doi = {10.17188/1196534},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}