Materials Data on Zr2N2O by Materials Project
Abstract
Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are three shorter (2.27 Å) and two longer (2.35 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.29 Å. In the second Zr4+ site, Zr4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted edge-sharing NZr5 square pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-755576
- 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:
- 1290092
- DOI:
- https://doi.org/10.17188/1290092
Citation Formats
The Materials Project. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290092.
The Materials Project. Materials Data on Zr2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1290092
The Materials Project. 2020.
"Materials Data on Zr2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1290092. https://www.osti.gov/servlets/purl/1290092. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290092,
title = {Materials Data on Zr2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are three shorter (2.27 Å) and two longer (2.35 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.29 Å. In the second Zr4+ site, Zr4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted edge-sharing NZr5 square pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1290092},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}