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Title: Materials Data on Na4MgO3 by Materials Project

Abstract

Na4MgO3 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 a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the third 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 2.22–2.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Mg–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and onemore » Mg2+ atom to form corner-sharing ONa5Mg octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-754369
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; Na4MgO3; Mg-Na-O
OSTI Identifier:
1289400
DOI:
https://doi.org/10.17188/1289400

Citation Formats

The Materials Project. Materials Data on Na4MgO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289400.
The Materials Project. Materials Data on Na4MgO3 by Materials Project. United States. doi:https://doi.org/10.17188/1289400
The Materials Project. 2020. "Materials Data on Na4MgO3 by Materials Project". United States. doi:https://doi.org/10.17188/1289400. https://www.osti.gov/servlets/purl/1289400. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289400,
title = {Materials Data on Na4MgO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4MgO3 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 a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.65 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the third 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 2.22–2.30 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.34–2.44 Å. Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Mg–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Mg2+ atom to form corner-sharing ONa5Mg octahedra. The corner-sharing octahedral tilt angles are 66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Mg2+ atom.},
doi = {10.17188/1289400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}