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Title: Materials Data on BaNa4O3 by Materials Project

Abstract

Na4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with twomore » equivalent BaO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.51–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom. In the second O2- site, O2- is bonded to three Na1+ and two equivalent Ba2+ atoms to form distorted corner-sharing OBa2Na3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1290343
Report Number(s):
mp-756090
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaNa4O3; Ba-Na-O

Citation Formats

The Materials Project. Materials Data on BaNa4O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290343.
The Materials Project. Materials Data on BaNa4O3 by Materials Project. United States. https://doi.org/10.17188/1290343
The Materials Project. Thu . "Materials Data on BaNa4O3 by Materials Project". United States. https://doi.org/10.17188/1290343. https://www.osti.gov/servlets/purl/1290343.
@article{osti_1290343,
title = {Materials Data on BaNa4O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one BaO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.76 Å. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.38 Å. Ba2+ is bonded to four O2- atoms to form BaO4 tetrahedra that share corners with two equivalent BaO4 tetrahedra, corners with six NaO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.51–2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom. In the second O2- site, O2- is bonded to three Na1+ and two equivalent Ba2+ atoms to form distorted corner-sharing OBa2Na3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Ba2+ atom.},
doi = {10.17188/1290343},
url = {https://www.osti.gov/biblio/1290343}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}