Materials Data on Na2TmMoPO8 by Materials Project

doi:10.17188/1689118

Title: Materials Data on Na2TmMoPO8 by Materials Project

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Abstract

Na2TmMoPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.42 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, andmore » one Mo6+ atom.« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1210390

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; Na2TmMoPO8; Mo-Na-O-P-Tm

OSTI Identifier:: 1689118

DOI:: https://doi.org/10.17188/1689118

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                    The Materials Project. Materials Data on Na2TmMoPO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1689118.

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                    The Materials Project. Materials Data on Na2TmMoPO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1689118

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                    The Materials Project. 2020.  
"Materials Data on Na2TmMoPO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1689118.  https://www.osti.gov/servlets/purl/1689118. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1689118,

  title        = {Materials Data on Na2TmMoPO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2TmMoPO8 is Esseneite-derived structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.42 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one Mo6+ atom.},

  doi          = {10.17188/1689118},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1689118

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