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Title: Materials Data on Y2Zr2O7 by Materials Project

Abstract

Y2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.47 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.63 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.95 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There aremore » a spread of Zr–O bond distances ranging from 2.00–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Zr–O bond distances ranging from 2.00–2.42 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form distorted corner-sharing OY3Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-771043
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; Y2Zr2O7; O-Y-Zr
OSTI Identifier:
1300250
DOI:
10.17188/1300250

Citation Formats

The Materials Project. Materials Data on Y2Zr2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300250.
The Materials Project. Materials Data on Y2Zr2O7 by Materials Project. United States. doi:10.17188/1300250.
The Materials Project. 2020. "Materials Data on Y2Zr2O7 by Materials Project". United States. doi:10.17188/1300250. https://www.osti.gov/servlets/purl/1300250. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1300250,
title = {Materials Data on Y2Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.66 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.47 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.63 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.95 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–48°. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Zr–O bond distances ranging from 2.00–2.31 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of Zr–O bond distances ranging from 2.00–2.42 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form distorted corner-sharing OY3Zr tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Y3+ and two Zr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Zr4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Zr4+ atoms.},
doi = {10.17188/1300250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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