Materials Data on PrZrNO2 by Materials Project

doi:10.17188/1732682

Title: Materials Data on PrZrNO2 by Materials Project

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Abstract

PrZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.93 Å. There are a spread of Pr–O bond distances ranging from 2.42–2.61 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Zr4+ atoms. In themore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1219791

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; PrZrNO2; N-O-Pr-Zr

OSTI Identifier:: 1732682

DOI:: https://doi.org/10.17188/1732682

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                    The Materials Project. Materials Data on PrZrNO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732682.

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                    The Materials Project. Materials Data on PrZrNO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732682

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                    The Materials Project. 2020.  
"Materials Data on PrZrNO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732682.  https://www.osti.gov/servlets/purl/1732682. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1732682,

  title        = {Materials Data on PrZrNO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PrZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Pr–N bond distances ranging from 2.42–2.93 Å. There are a spread of Pr–O bond distances ranging from 2.42–2.61 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Pr3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Zr4+ atoms.},

  doi          = {10.17188/1732682},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1732682

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