Materials Data on ZrNbO4 by Materials Project

doi:10.17188/1290505

Title: Materials Data on ZrNbO4 by Materials Project

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Abstract

ZrNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr3+ and one Nb5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-756426

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; ZrNbO4; Nb-O-Zr

OSTI Identifier:: 1290505

DOI:: https://doi.org/10.17188/1290505

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                    The Materials Project. Materials Data on ZrNbO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290505.

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                    The Materials Project. Materials Data on ZrNbO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290505

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                    The Materials Project. 2020.  
"Materials Data on ZrNbO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290505.  https://www.osti.gov/servlets/purl/1290505. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1290505,

  title        = {Materials Data on ZrNbO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ZrNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.38 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr3+ and one Nb5+ atom.},

  doi          = {10.17188/1290505},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1290505

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