Materials Data on Na4H2RuN6O13 by Materials Project

doi:10.17188/1291000

Title: Materials Data on Na4H2RuN6O13 by Materials Project

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Abstract

RuNa4N6H2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ruthenium molecules and one Na4N6H2O13 framework. In the Na4N6H2O13 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.43–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sevenmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-758157

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; Na4H2RuN6O13; H-N-Na-O-Ru

OSTI Identifier:: 1291000

DOI:: https://doi.org/10.17188/1291000

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                    The Materials Project. Materials Data on Na4H2RuN6O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291000.

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                    The Materials Project. Materials Data on Na4H2RuN6O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291000

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                    The Materials Project. 2020.  
"Materials Data on Na4H2RuN6O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291000.  https://www.osti.gov/servlets/purl/1291000. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1291000,

  title        = {Materials Data on Na4H2RuN6O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {RuNa4N6H2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ruthenium molecules and one Na4N6H2O13 framework. In the Na4N6H2O13 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted edge-sharing NaO7 pentagonal bipyramids. There are a spread of Na–O bond distances ranging from 2.43–2.60 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded to three Na1+ and one N+2.33+ atom to form distorted edge-sharing ONa3N trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one N+2.33+ atom.},

  doi          = {10.17188/1291000},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1291000

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