Materials Data on Na3Ir(NO2)6 by Materials Project

doi:10.17188/1197350

Title: Materials Data on Na3Ir(NO2)6 by Materials Project

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Abstract

Ir(Na(NO2)2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three iridium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.40 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-22102

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; Na3Ir(NO2)6; Ir-N-Na-O

OSTI Identifier:: 1197350

DOI:: https://doi.org/10.17188/1197350

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                    The Materials Project. Materials Data on Na3Ir(NO2)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1197350.

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                    The Materials Project. Materials Data on Na3Ir(NO2)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1197350

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                    The Materials Project. 2020.  
"Materials Data on Na3Ir(NO2)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1197350.  https://www.osti.gov/servlets/purl/1197350. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1197350,

  title        = {Materials Data on Na3Ir(NO2)6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ir(Na(NO2)2)3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of three iridium molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.36 Å) and three longer (2.40 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are six shorter (2.66 Å) and six longer (2.95 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom.},

  doi          = {10.17188/1197350},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1197350

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