Materials Data on NaMo3NO10 by Materials Project

doi:10.17188/1680517

Title: Materials Data on NaMo3NO10 by Materials Project

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Abstract

(NaMo3O10)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one NaMo3O10 framework. In the NaMo3O10 framework, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the fifthmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210425

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; NaMo3NO10; Mo-N-Na-O

OSTI Identifier:: 1680517

DOI:: https://doi.org/10.17188/1680517

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                    The Materials Project. Materials Data on NaMo3NO10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680517.

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                    The Materials Project. Materials Data on NaMo3NO10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680517

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                    The Materials Project. 2020.  
"Materials Data on NaMo3NO10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680517.  https://www.osti.gov/servlets/purl/1680517. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1680517,

  title        = {Materials Data on NaMo3NO10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(NaMo3O10)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one NaMo3O10 framework. In the NaMo3O10 framework, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.72 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Mo6+ atoms.},

  doi          = {10.17188/1680517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1680517

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