Materials Data on Zr3N2O3 by Materials Project

doi:10.17188/1290287

Title: Materials Data on Zr3N2O3 by Materials Project

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Abstract

Zr3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. Both Zr–N bond lengths are 2.17 Å. All Zr–O bond lengths are 2.15 Å. In the second Zr4+ site, Zr4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.36 Å. N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-755998

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; Zr3N2O3; N-O-Zr

OSTI Identifier:: 1290287

DOI:: https://doi.org/10.17188/1290287

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                    The Materials Project. Materials Data on Zr3N2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290287.

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                    The Materials Project. Materials Data on Zr3N2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290287

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                    The Materials Project. 2020.  
"Materials Data on Zr3N2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290287.  https://www.osti.gov/servlets/purl/1290287. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1290287,

  title        = {Materials Data on Zr3N2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. Both Zr–N bond lengths are 2.17 Å. All Zr–O bond lengths are 2.15 Å. In the second Zr4+ site, Zr4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.36 Å. N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.},

  doi          = {10.17188/1290287},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1290287

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