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Title: Materials Data on Zr3N2O3 by Materials Project

Abstract

Zr3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. Both Zr–N bond lengths are 2.17 Å. All Zr–O bond lengths are 2.15 Å. In the second Zr4+ site, Zr4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.36 Å. N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing 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 in a distorted T-shaped geometry to three Zr4+ atoms.

Publication Date:
Other Number(s):
mp-755998
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; Zr3N2O3; N-O-Zr
OSTI Identifier:
1290287
DOI:
10.17188/1290287

Citation Formats

The Materials Project. Materials Data on Zr3N2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290287.
The Materials Project. Materials Data on Zr3N2O3 by Materials Project. United States. doi:10.17188/1290287.
The Materials Project. 2020. "Materials Data on Zr3N2O3 by Materials Project". United States. doi:10.17188/1290287. https://www.osti.gov/servlets/purl/1290287. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1290287,
title = {Materials Data on Zr3N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. Both Zr–N bond lengths are 2.17 Å. All Zr–O bond lengths are 2.15 Å. In the second Zr4+ site, Zr4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.36 Å. N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing 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 in a distorted T-shaped geometry to three Zr4+ atoms.},
doi = {10.17188/1290287},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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