U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on K3Zr2NF12 by Materials Project
Abstract
K3Zr2NF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.58–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.29 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.43 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form distorted edge-sharing ZrF6 pentagonal pyramids. There are four shorter (2.00 Å) and two longer (2.16 Å) Zr–F bond lengths. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212215
- 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; K3Zr2NF12; F-K-N-Zr
- OSTI Identifier:
- 1683660
- DOI:
- https://doi.org/10.17188/1683660
Citation Formats
The Materials Project. Materials Data on K3Zr2NF12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1683660.
The Materials Project. Materials Data on K3Zr2NF12 by Materials Project. United States. doi:https://doi.org/10.17188/1683660
The Materials Project. 2020.
"Materials Data on K3Zr2NF12 by Materials Project". United States. doi:https://doi.org/10.17188/1683660. https://www.osti.gov/servlets/purl/1683660. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1683660,
title = {Materials Data on K3Zr2NF12 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Zr2NF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.58–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.29 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.43 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form distorted edge-sharing ZrF6 pentagonal pyramids. There are four shorter (2.00 Å) and two longer (2.16 Å) Zr–F bond lengths. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom.},
doi = {10.17188/1683660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}