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Title: 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 » 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.« less

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 = {2020},
month = {4}
}