Materials Data on Na2H4RuC5(N2O)3 by Materials Project

doi:10.17188/1284916

Title: Materials Data on Na2H4RuC5(N2O)3 by Materials Project

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Abstract

Na2C5N5H4O2RuON crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four RuON clusters and two Na2C5N5H4O2 ribbons oriented in the (1, 0, 0) direction. In each RuON cluster, Ru6+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N3- atom. In each Na2C5N5H4O2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–N bond lengths. Both Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. Themore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-695945

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; Na2H4RuC5(N2O)3; C-H-N-Na-O-Ru

OSTI Identifier:: 1284916

DOI:: https://doi.org/10.17188/1284916

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                    The Materials Project. Materials Data on Na2H4RuC5(N2O)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284916.

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                    The Materials Project. Materials Data on Na2H4RuC5(N2O)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284916

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                    The Materials Project. 2020.  
"Materials Data on Na2H4RuC5(N2O)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284916.  https://www.osti.gov/servlets/purl/1284916. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1284916,

  title        = {Materials Data on Na2H4RuC5(N2O)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2C5N5H4O2RuON crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of four RuON clusters and two Na2C5N5H4O2 ribbons oriented in the (1, 0, 0) direction. In each RuON cluster, Ru6+ is bonded in a single-bond geometry to one N3- atom. The Ru–N bond length is 1.79 Å. N3- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one N3- atom. In each Na2C5N5H4O2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Na–N bond lengths. Both Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.54 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+2.40+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.},

  doi          = {10.17188/1284916},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284916

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