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Title: Materials Data on Zr9ScO20 by Materials Project

Abstract

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometrymore » to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-674976
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; Zr9ScO20; O-Sc-Zr
OSTI Identifier:
1282539
DOI:
https://doi.org/10.17188/1282539

Citation Formats

The Materials Project. Materials Data on Zr9ScO20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282539.
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The Materials Project. Materials Data on Zr9ScO20 by Materials Project. United States. doi:https://doi.org/10.17188/1282539
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The Materials Project. 2020. "Materials Data on Zr9ScO20 by Materials Project". United States. doi:https://doi.org/10.17188/1282539. https://www.osti.gov/servlets/purl/1282539. Pub date:Sat May 02 00:00:00 EDT 2020
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@article{osti_1282539,
title = {Materials Data on Zr9ScO20 by Materials Project},
author = {The Materials Project},
abstractNote = {ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.},
doi = {10.17188/1282539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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DOI: https://doi.org/10.17188/1282539
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