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Title: Materials Data on Na2MoO4 by Materials Project

Abstract

Na2MoO4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.62 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atommore » to form a mixture of distorted edge and corner-sharing ONa3Mo tetrahedra.« less

Publication Date:
Other Number(s):
mp-1173688
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; Na2MoO4; Mo-Na-O
OSTI Identifier:
1666853
DOI:
https://doi.org/10.17188/1666853

Citation Formats

The Materials Project. Materials Data on Na2MoO4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666853.
The Materials Project. Materials Data on Na2MoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1666853
The Materials Project. 2019. "Materials Data on Na2MoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1666853. https://www.osti.gov/servlets/purl/1666853. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1666853,
title = {Materials Data on Na2MoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MoO4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.62 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is two shorter (1.79 Å) and two longer (1.81 Å) Mo–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo trigonal pyramids. In the third O2- site, O2- is bonded to three Na1+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing ONa3Mo tetrahedra.},
doi = {10.17188/1666853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}