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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1228119
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; BaPb3(NO3)8; Ba-N-O-Pb
OSTI Identifier:
1731981
DOI:
https://doi.org/10.17188/1731981

Citation Formats

The Materials Project. Materials Data on BaPb3(NO3)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731981.
The Materials Project. Materials Data on BaPb3(NO3)8 by Materials Project. United States. doi:https://doi.org/10.17188/1731981
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1731981,
title = {Materials Data on BaPb3(NO3)8 by Materials Project},
author = {The 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}
}