U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KZrN3O11 by Materials Project
Abstract
KZrN3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.89–3.39 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1204211
- 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; KZrN3O11; K-N-O-Zr
- OSTI Identifier:
- 1663014
- DOI:
- https://doi.org/10.17188/1663014
Citation Formats
The Materials Project. Materials Data on KZrN3O11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1663014.
The Materials Project. Materials Data on KZrN3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1663014
The Materials Project. 2020.
"Materials Data on KZrN3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1663014. https://www.osti.gov/servlets/purl/1663014. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1663014,
title = {Materials Data on KZrN3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {KZrN3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.89–3.39 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom.},
doi = {10.17188/1663014},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}