Materials Data on Na2MoO6 by Materials Project

doi:10.17188/1745207

Title: Materials Data on Na2MoO6 by Materials Project

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Abstract

Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1199694

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; Na2MoO6; Mo-Na-O

OSTI Identifier:: 1745207

DOI:: https://doi.org/10.17188/1745207

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                    The Materials Project. Materials Data on Na2MoO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745207.

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                    The Materials Project. Materials Data on Na2MoO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745207

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                    The Materials Project. 2020.  
"Materials Data on Na2MoO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745207.  https://www.osti.gov/servlets/purl/1745207. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745207,

  title        = {Materials Data on Na2MoO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2MoO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.42 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.93 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one Mo atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Mo atom. In the fifth O site, O is bonded to three Na and one Mo atom to form distorted edge-sharing ONa3Mo trigonal pyramids. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom.},

  doi          = {10.17188/1745207},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745207

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