Materials Data on La3NdZr4O14 by Materials Project

doi:10.17188/1754025

Title: Materials Data on La3NdZr4O14 by Materials Project

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Abstract

NdLa3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.63 Å) Nd–O bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent La3+ atoms to form corner-sharing OLa3Nd tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1223092

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; La3NdZr4O14; La-Nd-O-Zr

OSTI Identifier:: 1754025

DOI:: https://doi.org/10.17188/1754025

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                    The Materials Project. Materials Data on La3NdZr4O14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1754025.

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                    The Materials Project. Materials Data on La3NdZr4O14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1754025

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                    The Materials Project. 2020.  
"Materials Data on La3NdZr4O14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1754025.  https://www.osti.gov/servlets/purl/1754025. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1754025,

  title        = {Materials Data on La3NdZr4O14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NdLa3Zr4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.63 Å) Nd–O bond lengths. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.64 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.12 Å) and four longer (2.13 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+ and three equivalent La3+ atoms to form corner-sharing OLa3Nd tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Zr4+ atoms.},

  doi          = {10.17188/1754025},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1754025

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