Materials Data on Lu4Zr3O12 by Materials Project

doi:10.17188/1684250

Title: Materials Data on Lu4Zr3O12 by Materials Project

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Abstract

Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.51 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1222825

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; Lu4Zr3O12; Lu-O-Zr

OSTI Identifier:: 1684250

DOI:: https://doi.org/10.17188/1684250

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                    The Materials Project. Materials Data on Lu4Zr3O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1684250.

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                    The Materials Project. Materials Data on Lu4Zr3O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1684250

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                    The Materials Project. 2020.  
"Materials Data on Lu4Zr3O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1684250.  https://www.osti.gov/servlets/purl/1684250. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1684250,

  title        = {Materials Data on Lu4Zr3O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.51 Å. In the second Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Lu3+ and one Zr4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Lu3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form OLu3Zr tetrahedra that share corners with six OLu2Zr2 tetrahedra and edges with three OLu3Zr tetrahedra. In the fifth O2- site, O2- is bonded to two Lu3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OLu2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to three Lu3+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing OLu3Zr tetrahedra.},

  doi          = {10.17188/1684250},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1684250

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