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Title: Materials Data on Zr3N2O3 by Materials Project

Abstract

Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are one shorter (2.07 Å) and one longer (2.27 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.07 Å) and two longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are one shorter (2.12 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinatemore » geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-754659
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; Zr3N2O3; N-O-Zr
OSTI Identifier:
1289505
DOI:
https://doi.org/10.17188/1289505

Citation Formats

The Materials Project. Materials Data on Zr3N2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289505.
The Materials Project. Materials Data on Zr3N2O3 by Materials Project. United States. doi:https://doi.org/10.17188/1289505
The Materials Project. 2020. "Materials Data on Zr3N2O3 by Materials Project". United States. doi:https://doi.org/10.17188/1289505. https://www.osti.gov/servlets/purl/1289505. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1289505,
title = {Materials Data on Zr3N2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are one shorter (2.07 Å) and one longer (2.27 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.07 Å) and two longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are one shorter (2.12 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1289505},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}