Materials Data on Li7Nd3Zr2O12 by Materials Project

doi:10.17188/1732063

Title: Materials Data on Li7Nd3Zr2O12 by Materials Project

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Abstract

Li7Nd3Zr2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.59 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spreadmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1198740

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; Li7Nd3Zr2O12; Li-Nd-O-Zr

OSTI Identifier:: 1732063

DOI:: https://doi.org/10.17188/1732063

Citation Formats


                    The Materials Project. Materials Data on Li7Nd3Zr2O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732063.

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                    The Materials Project. Materials Data on Li7Nd3Zr2O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732063

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                    The Materials Project. 2020.  
"Materials Data on Li7Nd3Zr2O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732063.  https://www.osti.gov/servlets/purl/1732063. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1732063,

  title        = {Materials Data on Li7Nd3Zr2O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li7Nd3Zr2O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent ZrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.21 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.59 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.58 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent LiO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Zr–O bond lengths are 2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Nd3+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Nd3+, and one Zr4+ atom. In the third O2- site, O2- is bonded to three Li1+, two Nd3+, and one Zr4+ atom to form a mixture of distorted edge, corner, and face-sharing OLi3Nd2Zr octahedra. The corner-sharing octahedra tilt angles range from 0–69°.},

  doi          = {10.17188/1732063},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1732063

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