Materials Data on Tb2Zr2O7 by Materials Project

doi:10.17188/1306138

Title: Materials Data on Tb2Zr2O7 by Materials Project

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Abstract

Tb2Zr2O7 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.69 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 pentagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form OTb2Zr2 tetrahedra that share corners with four equivalent OTb4 tetrahedra and edges with two equivalent OTb2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with eight equivalent OTb2Zr2 tetrahedra and edges with two equivalent OTb4 tetrahedra.

Authors:: The Materials Project

Publication Date:: 2017-05-11

Other Number(s):: mp-779217

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; Tb2Zr2O7; O-Tb-Zr

OSTI Identifier:: 1306138

DOI:: https://doi.org/10.17188/1306138

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                    The Materials Project. Materials Data on Tb2Zr2O7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1306138.

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                    The Materials Project. Materials Data on Tb2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306138

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                    The Materials Project. 2017.  
"Materials Data on Tb2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306138.  https://www.osti.gov/servlets/purl/1306138. Pub date:Thu May 11 00:00:00 EDT 2017

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@article{osti_1306138,

  title        = {Materials Data on Tb2Zr2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Tb2Zr2O7 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Tb3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.69 Å. Zr4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing ZrO6 pentagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Zr4+ atoms to form OTb2Zr2 tetrahedra that share corners with four equivalent OTb4 tetrahedra and edges with two equivalent OTb2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with eight equivalent OTb2Zr2 tetrahedra and edges with two equivalent OTb4 tetrahedra.},

  doi          = {10.17188/1306138},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1306138

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