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Title: Materials Data on NdZrO3 by Materials Project

Abstract

NdZrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Zr–O bond distances ranging from 2.15–2.17 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Zr–O bond distances ranging from 2.16–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr3+more » atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Zr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Zr3+ atoms.« less

Publication Date:
Other Number(s):
mp-771131
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; NdZrO3; Nd-O-Zr
OSTI Identifier:
1300321
DOI:
10.17188/1300321

Citation Formats

The Materials Project. Materials Data on NdZrO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300321.
The Materials Project. Materials Data on NdZrO3 by Materials Project. United States. doi:10.17188/1300321.
The Materials Project. 2020. "Materials Data on NdZrO3 by Materials Project". United States. doi:10.17188/1300321. https://www.osti.gov/servlets/purl/1300321. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1300321,
title = {Materials Data on NdZrO3 by Materials Project},
author = {The Materials Project},
abstractNote = {NdZrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.49 Å. In the second Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Zr–O bond distances ranging from 2.15–2.17 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of Zr–O bond distances ranging from 2.16–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two Zr3+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Zr3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Zr3+ atoms.},
doi = {10.17188/1300321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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