Materials Data on Na5MoNO4 by Materials Project

doi:10.17188/1273195

Title: Materials Data on Na5MoNO4 by Materials Project

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Abstract

Na5MoNO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent MoNO4 trigonal bipyramids and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.31 Å) and two longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one N3- and four equivalent O2- atoms. The Na–N bond length is 2.43 Å. There are two shorter (2.38 Å) and two longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.26 Å. Mo6+ is bonded to one N3- and four equivalent O2- atoms to form distorted MoNO4 trigonal bipyramids that share corners with eight equivalent NaO4 trigonal pyramids. The Mo–N bond length is 1.76 Å. All Mo–O bond lengths are 1.99 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom. O2- is bonded to five Na1+ and onemore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 18 00:00:00 EDT 2017

Other Number(s):: mp-565866

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; Na5MoNO4; Mo-N-Na-O

OSTI Identifier:: 1273195

DOI:: https://doi.org/10.17188/1273195

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                    The Materials Project. Materials Data on Na5MoNO4 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1273195.

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                    The Materials Project. Materials Data on Na5MoNO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1273195

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                    The Materials Project. 2017.  
"Materials Data on Na5MoNO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1273195.  https://www.osti.gov/servlets/purl/1273195. Pub date:Tue Jul 18 00:00:00 EDT 2017

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@article{osti_1273195,

  title        = {Materials Data on Na5MoNO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5MoNO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent O2- atoms to form distorted NaO4 trigonal pyramids that share corners with four equivalent MoNO4 trigonal bipyramids and edges with two equivalent NaO4 trigonal pyramids. There are two shorter (2.31 Å) and two longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one N3- and four equivalent O2- atoms. The Na–N bond length is 2.43 Å. There are two shorter (2.38 Å) and two longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.26 Å. Mo6+ is bonded to one N3- and four equivalent O2- atoms to form distorted MoNO4 trigonal bipyramids that share corners with eight equivalent NaO4 trigonal pyramids. The Mo–N bond length is 1.76 Å. All Mo–O bond lengths are 1.99 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Mo6+ atom. O2- is bonded to five Na1+ and one Mo6+ atom to form a mixture of corner, edge, and face-sharing ONa5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–39°.},

  doi          = {10.17188/1273195},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 18 00:00:00 EDT 2017},

  month        = {Tue Jul 18 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1273195

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