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Title: Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. There are one shorter (2.11 Å) and one longer (2.36 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.07–2.30 Å. There are one shorter (2.19 Å) and one longer (2.43 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.17 Å) and onemore » longer (2.41 Å) Zr–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent NZr4 trigonal pyramids, corners with two equivalent OZr4 trigonal pyramids, and edges with two NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with eight NZr4 trigonal pyramids and edges with two equivalent NZr4 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776271
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; Zr2N2O; N-O-Zr
OSTI Identifier:
1304211
DOI:
10.17188/1304211

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304211.
Persson, Kristin, & Project, Materials. Materials Data on Zr2N2O by Materials Project. United States. doi:10.17188/1304211.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2N2O by Materials Project". United States. doi:10.17188/1304211. https://www.osti.gov/servlets/purl/1304211. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1304211,
title = {Materials Data on Zr2N2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. There are one shorter (2.11 Å) and one longer (2.36 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.07–2.30 Å. There are one shorter (2.19 Å) and one longer (2.43 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.17 Å) and one longer (2.41 Å) Zr–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent NZr4 trigonal pyramids, corners with two equivalent OZr4 trigonal pyramids, and edges with two NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with eight NZr4 trigonal pyramids and edges with two equivalent NZr4 trigonal pyramids.},
doi = {10.17188/1304211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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