Materials Data on NaPr4I7N2 by Materials Project

doi:10.17188/1275769

Title: Materials Data on NaPr4I7N2 by Materials Project

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Abstract

NaPr4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.52 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.42 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Pr–N bond lengths. There are a spread of Pr–I bond distances ranging from 3.24–3.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.73more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-570548

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; NaPr4I7N2; I-N-Na-Pr

OSTI Identifier:: 1275769

DOI:: https://doi.org/10.17188/1275769

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                    The Materials Project. Materials Data on NaPr4I7N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275769.

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                    The Materials Project. Materials Data on NaPr4I7N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275769

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                    The Materials Project. 2020.  
"Materials Data on NaPr4I7N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275769.  https://www.osti.gov/servlets/purl/1275769. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1275769,

  title        = {Materials Data on NaPr4I7N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaPr4N2I7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Na1+ is bonded in a distorted octahedral geometry to six I1- atoms. There are a spread of Na–I bond distances ranging from 3.08–3.52 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.42 Å. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. There are one shorter (2.35 Å) and one longer (2.36 Å) Pr–N bond lengths. There are a spread of Pr–I bond distances ranging from 3.24–3.76 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and four I1- atoms. Both Pr–N bond lengths are 2.36 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.73 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. In the second N3- site, N3- is bonded to four Pr3+ atoms to form edge-sharing NPr4 tetrahedra. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Pr3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one Na1+ and three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Na1+ and two Pr3+ atoms. In the seventh I1- site, I1- is bonded in a distorted T-shaped geometry to one Na1+ and two Pr3+ atoms.},

  doi          = {10.17188/1275769},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1275769

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