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Title: Materials Data on NdZr9O20 by Materials Project

Abstract

NdZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.38 Å) and six longer (2.39 Å) Nd–O bond lengths. There are five 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 2.20–2.26 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 2.20–2.27 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 2.21–2.27 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 2.20–2.28 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 2.20–2.28 Å. There are ten inequivalent O sites. Inmore » 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 one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fourth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 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 one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 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 Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-676106
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; NdZr9O20; Nd-O-Zr
OSTI Identifier:
1282939
DOI:
https://doi.org/10.17188/1282939

Citation Formats

The Materials Project. Materials Data on NdZr9O20 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282939.
The Materials Project. Materials Data on NdZr9O20 by Materials Project. United States. doi:https://doi.org/10.17188/1282939
The Materials Project. 2020. "Materials Data on NdZr9O20 by Materials Project". United States. doi:https://doi.org/10.17188/1282939. https://www.osti.gov/servlets/purl/1282939. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282939,
title = {Materials Data on NdZr9O20 by Materials Project},
author = {The Materials Project},
abstractNote = {NdZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.38 Å) and six longer (2.39 Å) Nd–O bond lengths. There are five 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 2.20–2.26 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 2.20–2.27 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 2.21–2.27 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 2.20–2.28 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 2.20–2.28 Å. There are ten 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 one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fourth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 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 one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 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 Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra.},
doi = {10.17188/1282939},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}