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Title: Materials Data on YZr5O11 by Materials Project

Abstract

YZr5O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.43 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.56 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.36 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Zr+3.80+ atoms. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with two OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with five OYZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the sixth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with seven OZr4 tetrahedra and edges with three OYZr3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the eighth O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-753842
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; YZr5O11; O-Y-Zr
OSTI Identifier:
1289160
DOI:
https://doi.org/10.17188/1289160

Citation Formats

The Materials Project. Materials Data on YZr5O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289160.
The Materials Project. Materials Data on YZr5O11 by Materials Project. United States. doi:https://doi.org/10.17188/1289160
The Materials Project. 2020. "Materials Data on YZr5O11 by Materials Project". United States. doi:https://doi.org/10.17188/1289160. https://www.osti.gov/servlets/purl/1289160. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289160,
title = {Materials Data on YZr5O11 by Materials Project},
author = {The Materials Project},
abstractNote = {YZr5O11 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. There are five inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.43 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.56 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.36 Å. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.59 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Zr+3.80+ atoms. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with two OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with five OYZr3 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the sixth O2- site, O2- is bonded to one Y3+ and three Zr+3.80+ atoms to form distorted OYZr3 tetrahedra that share corners with seven OZr4 tetrahedra and edges with three OYZr3 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the eighth O2- site, O2- is bonded to four Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms. In the tenth O2- site, O2- is bonded to two equivalent Y3+ and two Zr+3.80+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr+3.80+ atoms.},
doi = {10.17188/1289160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}