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Title: Materials Data on CuHOF by Materials Project

Abstract

CuOHF is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There is two shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded to three equivalent Cu2+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. F1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one H1+ atom.

Publication Date:
Other Number(s):
mp-24242
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; CuHOF; Cu-F-H-O
OSTI Identifier:
1199997
DOI:
https://doi.org/10.17188/1199997

Citation Formats

The Materials Project. Materials Data on CuHOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199997.
The Materials Project. Materials Data on CuHOF by Materials Project. United States. doi:https://doi.org/10.17188/1199997
The Materials Project. 2020. "Materials Data on CuHOF by Materials Project". United States. doi:https://doi.org/10.17188/1199997. https://www.osti.gov/servlets/purl/1199997. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199997,
title = {Materials Data on CuHOF by Materials Project},
author = {The Materials Project},
abstractNote = {CuOHF is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted edge-sharing CuO3F3 octahedra. There is two shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are a spread of Cu–F bond distances ranging from 1.97–2.45 Å. H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.54 Å. O2- is bonded to three equivalent Cu2+ and one H1+ atom to form a mixture of distorted edge and corner-sharing OCu3H tetrahedra. F1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one H1+ atom.},
doi = {10.17188/1199997},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}