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Title: Materials Data on Na5Zr2F13 by Materials Project

Abstract

Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 2.23–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.64 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.37 Å) and four longer (2.54 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. Inmore » the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1201610
Report Number(s):
mp-27391
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; Na5Zr2F13; F-Na-Zr

Citation Formats

The Materials Project. Materials Data on Na5Zr2F13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201610.
The Materials Project. Materials Data on Na5Zr2F13 by Materials Project. United States. https://doi.org/10.17188/1201610
The Materials Project. 2020. "Materials Data on Na5Zr2F13 by Materials Project". United States. https://doi.org/10.17188/1201610. https://www.osti.gov/servlets/purl/1201610.
@article{osti_1201610,
title = {Materials Data on Na5Zr2F13 by Materials Project},
author = {The Materials Project},
abstractNote = {Na5Zr2F13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three 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 2.23–2.59 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.64 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.37 Å) and four longer (2.54 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.19 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Zr4+ atom.},
doi = {10.17188/1201610},
url = {https://www.osti.gov/biblio/1201610}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}