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Title: Materials Data on NdZrNO2 by Materials Project

Abstract

NdZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.92 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.17 Å) and two longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms. In themore » second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms.« less

Publication Date:
Other Number(s):
mp-1220112
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; NdZrNO2; N-Nd-O-Zr
OSTI Identifier:
1723231
DOI:
https://doi.org/10.17188/1723231

Citation Formats

The Materials Project. Materials Data on NdZrNO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1723231.
The Materials Project. Materials Data on NdZrNO2 by Materials Project. United States. doi:https://doi.org/10.17188/1723231
The Materials Project. 2020. "Materials Data on NdZrNO2 by Materials Project". United States. doi:https://doi.org/10.17188/1723231. https://www.osti.gov/servlets/purl/1723231. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1723231,
title = {Materials Data on NdZrNO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NdZrNO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.92 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.16 Å. There are two shorter (2.17 Å) and two longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 33–38°. Both Zr–N bond lengths are 2.17 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Zr–O bond lengths. N3- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two Zr4+ atoms.},
doi = {10.17188/1723231},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}