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Title: Materials Data on Y2Zr8O19 by Materials Project

Abstract

Y2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bondedmore » to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1100897
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; Y2Zr8O19; O-Y-Zr
OSTI Identifier:
1746618
DOI:
https://doi.org/10.17188/1746618

Citation Formats

The Materials Project. Materials Data on Y2Zr8O19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746618.
The Materials Project. Materials Data on Y2Zr8O19 by Materials Project. United States. doi:https://doi.org/10.17188/1746618
The Materials Project. 2020. "Materials Data on Y2Zr8O19 by Materials Project". United States. doi:https://doi.org/10.17188/1746618. https://www.osti.gov/servlets/purl/1746618. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746618,
title = {Materials Data on Y2Zr8O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Y2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.29 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.},
doi = {10.17188/1746618},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}