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Title: Materials Data on BaBiNO5 by Materials Project

Abstract

BaBiO2NO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. Bi3+ is bonded to four O2- atoms to form distorted edge-sharing BiO4 trigonal pyramids. There are three shorter (2.23 Å) and one longer (2.24 Å) Bi–O bond lengths. 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 O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry tomore » two equivalent Ba2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.« less

Publication Date:
Other Number(s):
mp-1228172
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaBiNO5; Ba-Bi-N-O
OSTI Identifier:
1677950
DOI:
https://doi.org/10.17188/1677950

Citation Formats

The Materials Project. Materials Data on BaBiNO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677950.
The Materials Project. Materials Data on BaBiNO5 by Materials Project. United States. doi:https://doi.org/10.17188/1677950
The Materials Project. 2020. "Materials Data on BaBiNO5 by Materials Project". United States. doi:https://doi.org/10.17188/1677950. https://www.osti.gov/servlets/purl/1677950. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1677950,
title = {Materials Data on BaBiNO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaBiO2NO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. Bi3+ is bonded to four O2- atoms to form distorted edge-sharing BiO4 trigonal pyramids. There are three shorter (2.23 Å) and one longer (2.24 Å) Bi–O bond lengths. 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 O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.},
doi = {10.17188/1677950},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}