Materials Data on ZrNO6 by Materials Project
Abstract
ZrO3NO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four NO3 clusters and one ZrO3 sheet oriented in the (0, 0, 1) direction. In each NO3 cluster, N is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.92 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a water-like geometry to one N and one O atom. In the ZrO3 sheet, Zr is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178610
- 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; ZrNO6; N-O-Zr
- OSTI Identifier:
- 1677807
- DOI:
- https://doi.org/10.17188/1677807
Citation Formats
The Materials Project. Materials Data on ZrNO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1677807.
The Materials Project. Materials Data on ZrNO6 by Materials Project. United States. doi:https://doi.org/10.17188/1677807
The Materials Project. 2020.
"Materials Data on ZrNO6 by Materials Project". United States. doi:https://doi.org/10.17188/1677807. https://www.osti.gov/servlets/purl/1677807. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1677807,
title = {Materials Data on ZrNO6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrO3NO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four NO3 clusters and one ZrO3 sheet oriented in the (0, 0, 1) direction. In each NO3 cluster, N is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.92 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a water-like geometry to one N and one O atom. In the ZrO3 sheet, Zr is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.},
doi = {10.17188/1677807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}