Materials Data on Nd3GdZr4O14 by Materials Project

doi:10.17188/1696056

Title: Materials Data on Nd3GdZr4O14 by Materials Project

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Abstract

GdNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.30 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 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 six shorter (2.26 Å) and two longer (2.33 Å) Zr–O bond lengths. 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 2.26–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ONdGdZr2 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONdGdZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1220577

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; Nd3GdZr4O14; Gd-Nd-O-Zr

OSTI Identifier:: 1696056

DOI:: https://doi.org/10.17188/1696056

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                    The Materials Project. Materials Data on Nd3GdZr4O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1696056.

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                    The Materials Project. Materials Data on Nd3GdZr4O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1696056

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                    The Materials Project. 2020.  
"Materials Data on Nd3GdZr4O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1696056.  https://www.osti.gov/servlets/purl/1696056. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1696056,

  title        = {Materials Data on Nd3GdZr4O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GdNd3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.30 Å. Nd3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.34 Å) and two longer (2.35 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 six shorter (2.26 Å) and two longer (2.33 Å) Zr–O bond lengths. 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 2.26–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six ONdGdZr2 tetrahedra. In the second O2- site, O2- is bonded to one Gd3+, one Nd3+, and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing ONdGdZr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two Zr4+ atoms to form a mixture of edge and corner-sharing ONd2Zr2 tetrahedra.},

  doi          = {10.17188/1696056},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1696056

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