U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaB5PbO9 by Materials Project
Abstract
NaPbB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 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 1.34–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth 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 1.35–1.40 Å. Pb2+ is bonded in a 1-coordinate geometry to eight O2- atoms. Theremore »
- Publication Date:
- Other Number(s):
- mp-1199541
- 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-Na-O-Pb; NaB5PbO9; crystal structure
- OSTI Identifier:
- 1681256
- DOI:
- https://doi.org/10.17188/1681256
Citation Formats
Materials Data on NaB5PbO9 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681256.
Materials Data on NaB5PbO9 by Materials Project. United States. doi:https://doi.org/10.17188/1681256
2020.
"Materials Data on NaB5PbO9 by Materials Project". United States. doi:https://doi.org/10.17188/1681256. https://www.osti.gov/servlets/purl/1681256. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1681256,
title = {Materials Data on NaB5PbO9 by Materials Project},
abstractNote = {NaPbB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.76 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 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 1.34–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth 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 1.35–1.40 Å. Pb2+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.22 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one B3+, and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, two B3+, and one Pb2+ atom.},
doi = {10.17188/1681256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}