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Title: Materials Data on Na3ZrF7 by Materials Project

Abstract

Na3ZrF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the fifth F1- site,more » F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-36225
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; Na3ZrF7; F-Na-Zr
OSTI Identifier:
1207149
DOI:
https://doi.org/10.17188/1207149

Citation Formats

The Materials Project. Materials Data on Na3ZrF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207149.
The Materials Project. Materials Data on Na3ZrF7 by Materials Project. United States. doi:https://doi.org/10.17188/1207149
The Materials Project. 2020. "Materials Data on Na3ZrF7 by Materials Project". United States. doi:https://doi.org/10.17188/1207149. https://www.osti.gov/servlets/purl/1207149. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1207149,
title = {Materials Data on Na3ZrF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3ZrF7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.35–2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.86 Å. Zr4+ is bonded in a distorted pentagonal bipyramidal geometry to seven F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.12 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra. In the fifth F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of edge and corner-sharing FNa3Zr tetrahedra.},
doi = {10.17188/1207149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}