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Title: Materials Data on Tb2Zr2O7 by Materials Project

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.

Publication Date:
Other Number(s):
mp-779217
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Tb2Zr2O7; O-Tb-Zr
OSTI Identifier:
1306138
DOI:
10.17188/1306138

Citation Formats

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