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Title: Materials Data on ZrCuH8(O2F3)2 by Materials Project

Abstract

ZrCuH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCuH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bondmore » geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Cu2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-720299
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; ZrCuH8(O2F3)2; Cu-F-H-O-Zr
OSTI Identifier:
1287144
DOI:
10.17188/1287144

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ZrCuH8(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287144.
Persson, Kristin, & Project, Materials. Materials Data on ZrCuH8(O2F3)2 by Materials Project. United States. doi:10.17188/1287144.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ZrCuH8(O2F3)2 by Materials Project". United States. doi:10.17188/1287144. https://www.osti.gov/servlets/purl/1287144. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1287144,
title = {Materials Data on ZrCuH8(O2F3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ZrCuH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZrCuH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Zr–F bond distances ranging from 2.01–2.06 Å. Cu2+ is bonded to four O2- and two equivalent F1- atoms to form CuO4F2 octahedra that share corners with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. Both Cu–F bond lengths are 2.34 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Cu2+ atom.},
doi = {10.17188/1287144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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