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Title: Materials Data on Cu2SO5 by Materials Project

Abstract

Cu2SO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-4386
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; Cu2SO5; Cu-O-S
OSTI Identifier:
1208118
DOI:
10.17188/1208118

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2SO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1208118.
Persson, Kristin, & Project, Materials. Materials Data on Cu2SO5 by Materials Project. United States. doi:10.17188/1208118.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2SO5 by Materials Project". United States. doi:10.17188/1208118. https://www.osti.gov/servlets/purl/1208118. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1208118,
title = {Materials Data on Cu2SO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2SO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO6 octahedra, corners with three equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one CuO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.91–2.65 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra and corners with three equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded to four Cu2+ atoms to form a mixture of edge and corner-sharing OCu4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu2+ and one S6+ atom.},
doi = {10.17188/1208118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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