Materials Data on NdZrO3 by Materials Project

doi:10.17188/1738023

Title: Materials Data on NdZrO3 by Materials Project

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Abstract

NdZrO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.35 Å) and four longer (2.46 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.47 Å. Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Zr–O bond distances ranging from 2.15–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. Inmore »« less

Authors:: The Materials Project

Publication Date:: Fri May 01 00:00:00 EDT 2020

Other Number(s):: mp-1101702

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; NdZrO3; Nd-O-Zr

OSTI Identifier:: 1738023

DOI:: https://doi.org/10.17188/1738023

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                    The Materials Project. Materials Data on NdZrO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1738023.

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                    The Materials Project. Materials Data on NdZrO3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1738023

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                    The Materials Project. 2020.  
"Materials Data on NdZrO3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1738023.  https://www.osti.gov/servlets/purl/1738023. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1738023,

  title        = {Materials Data on NdZrO3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdZrO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.35 Å) and four longer (2.46 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.47 Å. Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of Zr–O bond distances ranging from 2.15–2.18 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Zr3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Zr3+ atoms.},

  doi          = {10.17188/1738023},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri May 01 00:00:00 EDT 2020},

  month        = {Fri May 01 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1738023

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