U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaPb3(NO3)8 by Materials Project
Abstract
BaPb3(NO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and corners with eight equivalent PbO12 cuboctahedra. There are a spread of Pb–O bond distances ranging from 2.81–2.92 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to twomore »
- Publication Date:
- Other Number(s):
- mp-1228119
- 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; Ba-N-O-Pb; BaPb3(NO3)8; crystal structure
- OSTI Identifier:
- 1731981
- DOI:
- https://doi.org/10.17188/1731981
Citation Formats
Materials Data on BaPb3(NO3)8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1731981.
Materials Data on BaPb3(NO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1731981
2020.
"Materials Data on BaPb3(NO3)8 by Materials Project". United States. doi:https://doi.org/10.17188/1731981. https://www.osti.gov/servlets/purl/1731981. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1731981,
title = {Materials Data on BaPb3(NO3)8 by Materials Project},
abstractNote = {BaPb3(NO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and corners with eight equivalent PbO12 cuboctahedra. There are a spread of Pb–O bond distances ranging from 2.81–2.92 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom.},
doi = {10.17188/1731981},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}