Materials Data on Nd2Zr2O7 by Materials Project

doi:10.17188/1272677

Title: Materials Data on Nd2Zr2O7 by Materials Project

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Abstract

Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.61 Å) Nd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen ONd4 tetrahedra and edges with six equivalent ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.

Authors:: The Materials Project

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

Other Number(s):: mp-5977

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; Nd2Zr2O7; Nd-O-Zr

OSTI Identifier:: 1272677

DOI:: https://doi.org/10.17188/1272677

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                    The Materials Project. Materials Data on Nd2Zr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272677.

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                    The Materials Project. Materials Data on Nd2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272677

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                    The Materials Project. 2020.  
"Materials Data on Nd2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272677.  https://www.osti.gov/servlets/purl/1272677. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1272677,

  title        = {Materials Data on Nd2Zr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.61 Å) Nd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen ONd4 tetrahedra and edges with six equivalent ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.},

  doi          = {10.17188/1272677},

  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/10.17188/1272677

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