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Title: Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Zr–N bond distances ranging from 2.06–2.25 Å. There are one shorter (2.20 Å) and one longer (2.51 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 face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Zr–N bond distances ranging from 2.12–2.41 Å. There are one shorter (2.10 Å) and one longer (2.30 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1101159
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; Zr2N2O; N-O-Zr
OSTI Identifier:
1688135
DOI:
https://doi.org/10.17188/1688135

Citation Formats

The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1688135.
The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1688135
The Materials Project. 2020. "Materials Data on Zr2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1688135. https://www.osti.gov/servlets/purl/1688135. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1688135,
title = {Materials Data on Zr2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Zr–N bond distances ranging from 2.06–2.25 Å. There are one shorter (2.20 Å) and one longer (2.51 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 face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Zr–N bond distances ranging from 2.12–2.41 Å. There are one shorter (2.10 Å) and one longer (2.30 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1688135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}