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Title: Materials Data on NaZr2CuF11 by Materials Project

Abstract

NaZr2CuF11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.74 Å. Zr4+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.67–2.62 Å. Cu2+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.69–2.62 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, one Cu2+, and one F1- atom. The F–F bond length is 1.95 Å. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Cu2+ atom. Inmore » the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent F1- atoms.« less

Publication Date:
Other Number(s):
mp-559126
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; NaZr2CuF11; Cu-F-Na-Zr
OSTI Identifier:
1270684
DOI:
10.17188/1270684

Citation Formats

The Materials Project. Materials Data on NaZr2CuF11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270684.
The Materials Project. Materials Data on NaZr2CuF11 by Materials Project. United States. doi:10.17188/1270684.
The Materials Project. 2020. "Materials Data on NaZr2CuF11 by Materials Project". United States. doi:10.17188/1270684. https://www.osti.gov/servlets/purl/1270684. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1270684,
title = {Materials Data on NaZr2CuF11 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZr2CuF11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.23–2.74 Å. Zr4+ is bonded in a 3-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.67–2.62 Å. Cu2+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.69–2.62 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Cu2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, one Cu2+, and one F1- atom. The F–F bond length is 1.95 Å. In the fourth F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Zr4+ and one Cu2+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ and two equivalent F1- atoms.},
doi = {10.17188/1270684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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