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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, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Zr–N bond distances ranging from 2.11–2.30 Å. There are one shorter (2.36 Å) and one longer (2.37 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.12 Å) andmore » one longer (2.33 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with ten NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-776239
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:
1304197
DOI:
https://doi.org/10.17188/1304197

Citation Formats

The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304197.
The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1304197
The Materials Project. 2020. "Materials Data on Zr2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1304197. https://www.osti.gov/servlets/purl/1304197. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1304197,
title = {Materials Data on Zr2N2O by Materials Project},
author = {The Materials Project},
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, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Zr–N bond distances ranging from 2.11–2.30 Å. There are one shorter (2.36 Å) and one longer (2.37 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.12 Å) and one longer (2.33 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with ten NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids.},
doi = {10.17188/1304197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}