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Title: Materials Data on ZrCuF3 by Materials Project

Abstract

ZrCuF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ZrCuF3 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zr–F bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr2+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr2+ atom.

Publication Date:
Other Number(s):
mp-677041
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; ZrCuF3; Cu-F-Zr
OSTI Identifier:
1283241
DOI:
https://doi.org/10.17188/1283241

Citation Formats

The Materials Project. Materials Data on ZrCuF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283241.
The Materials Project. Materials Data on ZrCuF3 by Materials Project. United States. doi:https://doi.org/10.17188/1283241
The Materials Project. 2020. "Materials Data on ZrCuF3 by Materials Project". United States. doi:https://doi.org/10.17188/1283241. https://www.osti.gov/servlets/purl/1283241. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283241,
title = {Materials Data on ZrCuF3 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCuF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ZrCuF3 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zr–F bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr2+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr2+ atom.},
doi = {10.17188/1283241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}