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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 to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent NaF6 pentagonal pyramids. There are a spread of Na–F bond distances ranging from 2.33–2.40 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.54 Å. In the third Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted ZrF7 pentagonal bipyramids that share a cornercorner with one ZrF7 pentagonal bipyramid, corners with four equivalent NaF6 pentagonal pyramids, and an edgeedge with one NaF6 pentagonal pyramid. There are a spread of Zr–F bond distances ranging from 2.08–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and onemore » Zr4+ atom to form a mixture of distorted corner and edge-sharing FNa3Zr tetrahedra. 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 to three Na1+ and one Zr4+ atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555272
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na5Zr2F13; F-Na-Zr
OSTI Identifier:
1268721
DOI:
10.17188/1268721

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Na5Zr2F13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268721.
Persson, Kristin, & Project, Materials. Materials Data on Na5Zr2F13 by Materials Project. United States. doi:10.17188/1268721.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Na5Zr2F13 by Materials Project". United States. doi:10.17188/1268721. https://www.osti.gov/servlets/purl/1268721. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1268721,
title = {Materials Data on Na5Zr2F13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 to six F1- atoms to form distorted NaF6 pentagonal pyramids that share corners with four equivalent ZrF7 pentagonal bipyramids, an edgeedge with one ZrF7 pentagonal bipyramid, and edges with two equivalent NaF6 pentagonal pyramids. There are a spread of Na–F bond distances ranging from 2.33–2.40 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.42–2.54 Å. In the third Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.33 Å) and four longer (2.63 Å) Na–F bond lengths. Zr4+ is bonded to seven F1- atoms to form distorted ZrF7 pentagonal bipyramids that share a cornercorner with one ZrF7 pentagonal bipyramid, corners with four equivalent NaF6 pentagonal pyramids, and an edgeedge with one NaF6 pentagonal pyramid. There are a spread of Zr–F bond distances ranging from 2.08–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to three Na1+ and one Zr4+ atom to form a mixture of distorted corner and edge-sharing FNa3Zr tetrahedra. 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 to three Na1+ and one Zr4+ atom to form a mixture of corner and edge-sharing FNa3Zr tetrahedra. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1268721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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