Materials Data on Nd2Zr2O7 by Materials Project

doi:10.17188/1283006

Title: Materials Data on Nd2Zr2O7 by Materials Project

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Abstract

Nd2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are four shorter (2.37 Å) and two longer (2.39 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.42 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.62 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing ONd3Zr tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atomsmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-676311

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:: 1283006

DOI:: https://doi.org/10.17188/1283006

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                    The Materials Project. Materials Data on Nd2Zr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283006.

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                    The Materials Project. Materials Data on Nd2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283006

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                    The Materials Project. 2020.  
"Materials Data on Nd2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283006.  https://www.osti.gov/servlets/purl/1283006. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1283006,

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

  author       = {The Materials Project},

  abstractNote = {Nd2Zr2O7 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are four shorter (2.37 Å) and two longer (2.39 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.42 Å) Nd–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.62 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Nd3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing ONd3Zr tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen ONd3Zr tetrahedra and edges with six ONdZr3 tetrahedra. In the third O2- site, O2- is bonded to one Nd3+ and three Zr4+ atoms to form a mixture of corner and edge-sharing ONdZr3 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form ONd2Zr2 tetrahedra that share corners with fourteen ONd3Zr tetrahedra and edges with five OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing ONd2Zr2 tetrahedra.},

  doi          = {10.17188/1283006},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1283006

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