Materials Data on Zr2N2O by Materials Project

doi:10.17188/1272927

Title: Materials Data on Zr2N2O by Materials Project

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Abstract

Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three equivalent O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with six equivalent ZrN6O pentagonal bipyramids, edges with five ZrN4O3 pentagonal bipyramids, and faces with three ZrN4O3 pentagonal bipyramids. There are two shorter (2.30 Å) and two longer (2.32 Å) Zr–N bond lengths. There are two shorter (2.16 Å) and one longer (2.31 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form a mixture of distorted edge, face, and corner-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.22–2.45 Å. The Zr–O bond length is 2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-776235

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; Zr2N2O; N-O-Zr

OSTI Identifier:: 1272927

DOI:: https://doi.org/10.17188/1272927

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                    The Materials Project. Materials Data on Zr2N2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272927.

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                    The Materials Project. Materials Data on Zr2N2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1272927

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                    The Materials Project. 2020.  
"Materials Data on Zr2N2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1272927.  https://www.osti.gov/servlets/purl/1272927. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1272927,

  title        = {Materials Data on Zr2N2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three equivalent O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with six equivalent ZrN6O pentagonal bipyramids, edges with five ZrN4O3 pentagonal bipyramids, and faces with three ZrN4O3 pentagonal bipyramids. There are two shorter (2.30 Å) and two longer (2.32 Å) Zr–N bond lengths. There are two shorter (2.16 Å) and one longer (2.31 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form a mixture of distorted edge, face, and corner-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.22–2.45 Å. The Zr–O bond length is 2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},

  doi          = {10.17188/1272927},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272927

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